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NCID-ZINC05723754

 MMsINC code: MMs02490558
Type: Neutral
Formula: C25H18ClNO5
SMILES:   Clc1cc(C)c(NC(=O)C(=O)C(C(=O)c2ccccc2)C2OC(=O)c3c2cccc3)cc1
InChI:   InChI=1/C25H18ClNO5/c1-14-13-16(26)11-12-19(14)27-24(30)22(29)20(21(28)15-7-3-2-4-8-15)23-17-9-5-6-10-18(17)25(31)32-23/h2-13,20,23H,1H3,(H,27,30)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.874 g/mol  logS: -6.96728  SlogP: 4.66232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133411  Sterimol/B1: 4.14407  Sterimol/B2: 5.19833  Sterimol/B3: 6.58863
  Sterimol/B4: 6.60586  Sterimol/L: 16.2675 
 
 Surface and Volume Properties
  Accessible surface: 698.312  Positive charged surface: 321.58  Negative charged surface: 376.733  Volume: 396.875
  Hydrophobic surface: 578.986  Hydrophilic surface: 119.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02490560
NCID-ZINC05723754


MMs02490562
NCID-ZINC05723754


MMs02490559
NCID-ZINC05723754


MMs02490561
NCID-ZINC05723754