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PUBCHEM-ZINC00331591

 MMsINC code: MMs02656797
Type: Neutral
Formula: C7H8ClNO2
SMILES:   Clc1c(OC)ccnc1OC
InChI:   InChI=1/C7H8ClNO2/c1-10-5-3-4-9-7(11-2)6(5)8/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.599 g/mol  logS: -1.27305  SlogP: 1.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230349  Sterimol/B1: 2.37399  Sterimol/B2: 2.3763  Sterimol/B3: 4.51773
  Sterimol/B4: 4.5539  Sterimol/L: 11.8513 
 
 Surface and Volume Properties
  Accessible surface: 350.96  Positive charged surface: 255.622  Negative charged surface: 95.3381  Volume: 154.125
  Hydrophobic surface: 325.87  Hydrophilic surface: 25.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.