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CHEMBLOCK-ZINC01615404

 MMsINC code: MMs00528481
Type: Neutral
Formula: C8H6ClNO2
SMILES:   Clc1cc2N(C)C(Oc2cc1)=O
InChI:   InChI=1/C8H6ClNO2/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.594 g/mol  logS: -2.79066  SlogP: 2.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181074  Sterimol/B1: 2.09911  Sterimol/B2: 2.51283  Sterimol/B3: 3.68062
  Sterimol/B4: 4.77835  Sterimol/L: 10.1068 
 
 Surface and Volume Properties
  Accessible surface: 343.779  Positive charged surface: 175.794  Negative charged surface: 167.985  Volume: 154
  Hydrophobic surface: 272.441  Hydrophilic surface: 71.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.