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NCID-ZINC01690705

 MMsINC code: MMs02322941
Type: Tautomer
Formula: C18H12ClNO3
SMILES:   Clc1cc(/C(/O)=C/C(=O)c2nc3c(cc2)cccc3)c(O)cc1
InChI:   InChI=1/C18H12ClNO3/c19-12-6-8-16(21)13(9-12)17(22)10-18(23)15-7-5-11-3-1-2-4-14(11)20-15/h1-10,21-22H/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.751 g/mol  logS: -4.75139  SlogP: 4.3756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040114  Sterimol/B1: 3.27599  Sterimol/B2: 3.90727  Sterimol/B3: 4.17218
  Sterimol/B4: 6.12598  Sterimol/L: 15.8267 
 
 Surface and Volume Properties
  Accessible surface: 553.43  Positive charged surface: 267.596  Negative charged surface: 281.351  Volume: 290.5
  Hydrophobic surface: 428.206  Hydrophilic surface: 125.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs02322940
NCID-ZINC01690705