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CHEMBRIDGE-ZINC04809750

 MMsINC code: MMs00788304
Type: Neutral
Formula: C16H10Cl2N2O4
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C/c1onc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C16H10Cl2N2O4/c1-9-16(20(21)22)14(24-19-9)8-6-10-5-7-13(23-10)11-3-2-4-12(17)15(11)18/h2-8H,1H3/b8-6-

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Potential Energy
Epot(MMFF94)=102.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.172 g/mol  logS: -7.15038  SlogP: 5.62842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977511  Sterimol/B1: 1.97969  Sterimol/B2: 3.12496  Sterimol/B3: 4.4655
  Sterimol/B4: 9.12286  Sterimol/L: 14.8312 
 
 Surface and Volume Properties
  Accessible surface: 553.017  Positive charged surface: 213.423  Negative charged surface: 339.594  Volume: 298.625
  Hydrophobic surface: 456.233  Hydrophilic surface: 96.784
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.