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ENAMINE-ZINC05869725

 MMsINC code: MMs01644015
Type: Ionized
Formula: C24H18NO4-
SMILES:   O1c2c(cc(cc2)C)/C(=N/c2cc(ccc2)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H19NO4/c1-15-6-11-22-20(12-15)21(25-18-5-3-4-17(13-18)24(26)27)14-23(29-22)16-7-9-19(28-2)10-8-16/h3-14H,1-2H3,(H,26,27)/p-1/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -7.22127  SlogP: 3.92142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494554  Sterimol/B1: 3.04292  Sterimol/B2: 4.35403  Sterimol/B3: 4.57231
  Sterimol/B4: 7.62776  Sterimol/L: 19.5052 
 
 Surface and Volume Properties
  Accessible surface: 658.045  Positive charged surface: 383.993  Negative charged surface: 274.052  Volume: 369.25
  Hydrophobic surface: 546.547  Hydrophilic surface: 111.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01644014
ENAMINE-ZINC05869725