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APOLLO-ZINC02002350

 MMsINC code: MMs00050101
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1ccccc1Oc1ccc(N)cc1
InChI:   InChI=1/C12H10ClNO/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10/h1-8H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.671 g/mol  logS: -3.62276  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110755  Sterimol/B1: 2.54997  Sterimol/B2: 3.60282  Sterimol/B3: 3.6649
  Sterimol/B4: 6.4839  Sterimol/L: 12.9663 
 
 Surface and Volume Properties
  Accessible surface: 421.551  Positive charged surface: 219.354  Negative charged surface: 202.198  Volume: 204.875
  Hydrophobic surface: 359.448  Hydrophilic surface: 62.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.