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CHEMBRIDGE-ZINC02996450

 MMsINC code: MMs00748464
Type: Neutral
Formula: C21H16ClNO5
SMILES:   Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)\C=C(/[N+](=O)[O-])\c1ccccc1
InChI:   InChI=1/C21H16ClNO5/c1-2-27-21(24)17-12-15(8-10-18(17)22)20-11-9-16(28-20)13-19(23(25)26)14-6-4-3-5-7-14/h3-13H,2H2,1H3/b19-13-

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Potential Energy
Epot(MMFF94)=121.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.814 g/mol  logS: -8.0484  SlogP: 5.5515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00877676  Sterimol/B1: 2.51356  Sterimol/B2: 2.9379  Sterimol/B3: 2.96164
  Sterimol/B4: 10.4613  Sterimol/L: 17.7357 
 
 Surface and Volume Properties
  Accessible surface: 632.05  Positive charged surface: 310.289  Negative charged surface: 321.762  Volume: 355.125
  Hydrophobic surface: 534.584  Hydrophilic surface: 97.466
 
 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.