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KEYORGANICS-ZINC03883974

 MMsINC code: MMs02114235
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1nccc(c1)CO
InChI:   InChI=1/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -0.94331  SlogP: 1.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653665  Sterimol/B1: 2.28945  Sterimol/B2: 2.52217  Sterimol/B3: 2.81948
  Sterimol/B4: 5.67646  Sterimol/L: 9.60324 
 
 Surface and Volume Properties
  Accessible surface: 309.24  Positive charged surface: 169.3  Negative charged surface: 139.94  Volume: 126.25
  Hydrophobic surface: 222.12  Hydrophilic surface: 87.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.