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NCID-ZINC05723751

 MMsINC code: MMs02490553
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.669 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: 0.222476  Sterimol/B1: 2.79517  Sterimol/B2: 6.0809  Sterimol/B3: 6.6612
  Sterimol/B4: 7.67437  Sterimol/L: 15.6228 
 
 Surface and Volume Properties
  Accessible surface: 694.985  Positive charged surface: 320.12  Negative charged surface: 374.865  Volume: 400.75
  Hydrophobic surface: 577.567  Hydrophilic surface: 117.418
 
 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


MMs02490554
NCID-ZINC05723751


MMs02490555
NCID-ZINC05723751


MMs02490557
NCID-ZINC05723751


MMs02490556
NCID-ZINC05723751