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PUBCHEM-ZINC03125448

 MMsINC code: MMs02997709
Type: Neutral
Formula: C16H11ClN2O4
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\c1onc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C16H11ClN2O4/c1-10-16(19(20)21)15(23-18-10)8-6-13-5-7-14(22-13)11-3-2-4-12(17)9-11/h2-9H,1H3/b8-6+

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Potential Energy
Epot(MMFF94)=74.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.727 g/mol  logS: -6.41609  SlogP: 4.97502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649153  Sterimol/B1: 2.95043  Sterimol/B2: 2.95089  Sterimol/B3: 4.25286
  Sterimol/B4: 5.93982  Sterimol/L: 18.4724 
 
 Surface and Volume Properties
  Accessible surface: 571.847  Positive charged surface: 222.595  Negative charged surface: 349.253  Volume: 288.125
  Hydrophobic surface: 460.386  Hydrophilic surface: 111.461
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.