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IBS-ZINC06659861

 MMsINC code: MMs01960203
Type: Neutral
Formula: C24H21NO5
SMILES:   O1c2cc(OC(C(=O)NCC(O)c3ccccc3)C)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C24H21NO5/c1-15(23(27)25-14-21(26)16-7-3-2-4-8-16)29-17-11-12-19-18-9-5-6-10-20(18)24(28)30-22(19)13-17/h2-13,15,21,26H,14H2,1H3,(H,25,27)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -6.80708  SlogP: 3.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388425  Sterimol/B1: 1.969  Sterimol/B2: 4.52286  Sterimol/B3: 4.70448
  Sterimol/B4: 6.59462  Sterimol/L: 22.6137 
 
 Surface and Volume Properties
  Accessible surface: 683.206  Positive charged surface: 370.497  Negative charged surface: 302.65  Volume: 382
  Hydrophobic surface: 519.521  Hydrophilic surface: 163.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.