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PUBCHEM-ZINC05037761

 MMsINC code: MMs03191342
Type: Neutral
Formula: C20H15NO2
SMILES:   O=[N+]([O-])c1cc(-c2ccccc2)c(cc1)\C=C/c1ccccc1
InChI:   InChI=1/C20H15NO2/c22-21(23)19-14-13-18(12-11-16-7-3-1-4-8-16)20(15-19)17-9-5-2-6-10-17/h1-15H/b12-11-

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Potential Energy
Epot(MMFF94)=120.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -7.47567  SlogP: 5.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113544  Sterimol/B1: 2.65207  Sterimol/B2: 4.06118  Sterimol/B3: 4.5494
  Sterimol/B4: 7.22374  Sterimol/L: 14.2401 
 
 Surface and Volume Properties
  Accessible surface: 528.848  Positive charged surface: 253.005  Negative charged surface: 273.494  Volume: 294.875
  Hydrophobic surface: 445.789  Hydrophilic surface: 83.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.