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CHEMBRIDGE-ZINC04865795

 MMsINC code: MMs00805006
Type: Neutral
Formula: C15H15ClN2O4
SMILES:   Clc1cc(cc(OC)c1OC)CNc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H15ClN2O4/c1-21-14-7-10(6-13(16)15(14)22-2)9-17-11-4-3-5-12(8-11)18(19)20/h3-8,17H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.748 g/mol  logS: -4.57452  SlogP: 4.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858211  Sterimol/B1: 2.31739  Sterimol/B2: 4.09314  Sterimol/B3: 4.81388
  Sterimol/B4: 8.3108  Sterimol/L: 17.2711 
 
 Surface and Volume Properties
  Accessible surface: 562.852  Positive charged surface: 320.102  Negative charged surface: 242.75  Volume: 286.5
  Hydrophobic surface: 446.82  Hydrophilic surface: 116.032
 
 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.