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OTAVA-ZINC04749411

 MMsINC code: MMs02586013
Type: Ionized
Formula: C24H18NO3-
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C(=O)[O-])c2ccccc2)/C=C1c1ccccc1
InChI:   InChI=1/C24H19NO3/c1-16-12-13-21-19(14-16)20(15-22(28-21)17-8-4-2-5-9-17)25-23(24(26)27)18-10-6-3-7-11-18/h2-15,23H,1H3,(H,26,27)/p-1/b25-20+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.412 g/mol  logS: -7.14137  SlogP: 3.80432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497355  Sterimol/B1: 2.4476  Sterimol/B2: 2.70833  Sterimol/B3: 4.63629
  Sterimol/B4: 10.46  Sterimol/L: 16.7724 
 
 Surface and Volume Properties
  Accessible surface: 648.317  Positive charged surface: 336.95  Negative charged surface: 311.367  Volume: 364.125
  Hydrophobic surface: 572.747  Hydrophilic surface: 75.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02586012
OTAVA-ZINC04749411