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PUBCHEM-ZINC02785239

 MMsINC code: MMs02925747
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C18H14ClNO2/c1-10-3-8-15-14(9-10)16(18(21)22)11(2)17(20-15)12-4-6-13(19)7-5-12/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -5.70668  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413512  Sterimol/B1: 2.78515  Sterimol/B2: 3.22526  Sterimol/B3: 4.05496
  Sterimol/B4: 6.13486  Sterimol/L: 16.3235 
 
 Surface and Volume Properties
  Accessible surface: 534.645  Positive charged surface: 252.685  Negative charged surface: 274.103  Volume: 288
  Hydrophobic surface: 436.272  Hydrophilic surface: 98.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02925748
PUBCHEM-ZINC02785239