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PUBCHEM-ZINC06277305

 MMsINC code: MMs03654021
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1cc2c(nc(-c3ccc(cc3)C)c(C)c2C(O)=O)cc1
InChI:   InChI=1/C18H14ClNO2/c1-10-3-5-12(6-4-10)17-11(2)16(18(21)22)14-9-13(19)7-8-15(14)20-17/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)=94.6846 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: 0.0317646  Sterimol/B1: 2.76098  Sterimol/B2: 3.04361  Sterimol/B3: 4.53604
  Sterimol/B4: 5.55972  Sterimol/L: 16.2969 
 
 Surface and Volume Properties
  Accessible surface: 536.882  Positive charged surface: 249.307  Negative charged surface: 278.546  Volume: 286
  Hydrophobic surface: 436.129  Hydrophilic surface: 100.753
 
 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


MMs03654022
PUBCHEM-ZINC06277305