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OTAVA-ZINC05009777

 MMsINC code: MMs02586642
Type: Ionized
Formula: C23H15ClNO3-
SMILES:   Clc1cc/2c(OC(=C\C\2=N\C(C(=O)[O-])c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C23H16ClNO3/c24-17-11-12-20-18(13-17)19(14-21(28-20)15-7-3-1-4-8-15)25-22(23(26)27)16-9-5-2-6-10-16/h1-14,22H,(H,26,27)/p-1/b25-19+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.83 g/mol  logS: -7.40174  SlogP: 4.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445464  Sterimol/B1: 2.70732  Sterimol/B2: 3.05496  Sterimol/B3: 4.18672
  Sterimol/B4: 10.4467  Sterimol/L: 16.7859 
 
 Surface and Volume Properties
  Accessible surface: 639.205  Positive charged surface: 286.883  Negative charged surface: 352.321  Volume: 360.625
  Hydrophobic surface: 566.667  Hydrophilic surface: 72.538
 
 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:


MMs02586641
OTAVA-ZINC05009777