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APOLLO-ZINC01627448

 MMsINC code: MMs00049628
Type: Neutral
Formula: C9H5ClO2
SMILES:   ClC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.59 g/mol  logS: -4.10928  SlogP: 2.8118  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.82562e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.19048
  Sterimol/B4: 4.71758  Sterimol/L: 11.5208 
 
 Surface and Volume Properties
  Accessible surface: 349.678  Positive charged surface: 133.887  Negative charged surface: 209.947  Volume: 155.375
  Hydrophobic surface: 221.144  Hydrophilic surface: 128.534
 
 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.