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CHEMBRIDGE-ZINC00466705

 MMsINC code: MMs00625011
Type: Neutral
Formula: C9H10ClNO3
SMILES:   Clc1cc([N+](=O)[O-])c(OC(C)C)cc1
InChI:   InChI=1/C9H10ClNO3/c1-6(2)14-9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.636 g/mol  logS: -3.6142  SlogP: 3.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915555  Sterimol/B1: 2.40735  Sterimol/B2: 4.03796  Sterimol/B3: 4.32434
  Sterimol/B4: 4.93581  Sterimol/L: 12.0362 
 
 Surface and Volume Properties
  Accessible surface: 400.69  Positive charged surface: 180.283  Negative charged surface: 220.408  Volume: 186.375
  Hydrophobic surface: 285.408  Hydrophilic surface: 115.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.