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CHEMBRIDGE-ZINC04821405

 MMsINC code: MMs00793598
Type: Neutral
Formula: C14H13ClN2O4
SMILES:   Clc1cc(\C=C/c2onc(C)c2[N+](=O)[O-])c(OCC)cc1
InChI:   InChI=1/C14H13ClN2O4/c1-3-20-12-7-5-11(15)8-10(12)4-6-13-14(17(18)19)9(2)16-21-13/h4-8H,3H2,1-2H3/b6-4-

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Potential Energy
Epot(MMFF94)=88.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.721 g/mol  logS: -4.64693  SlogP: 4.11372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11122  Sterimol/B1: 2.98716  Sterimol/B2: 3.07632  Sterimol/B3: 4.3438
  Sterimol/B4: 7.82721  Sterimol/L: 14.2306 
 
 Surface and Volume Properties
  Accessible surface: 525.829  Positive charged surface: 256.133  Negative charged surface: 269.697  Volume: 266.25
  Hydrophobic surface: 407.612  Hydrophilic surface: 118.217
 
 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.