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ENAMINE-ZINC03167917

 MMsINC code: MMs01293268
Type: Neutral
Formula: C18H13NO2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H13NO2/c20-19(21)17-9-3-5-14(13-17)11-12-16-8-4-7-15-6-1-2-10-18(15)16/h1-13H/b12-11+

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Potential Energy
Epot(MMFF94)=97.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -6.92717  SlogP: 4.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24835e-07  Sterimol/B1: 2.09761  Sterimol/B2: 2.10225  Sterimol/B3: 3.22522
  Sterimol/B4: 6.79456  Sterimol/L: 16.3953 
 
 Surface and Volume Properties
  Accessible surface: 512.632  Positive charged surface: 208.832  Negative charged surface: 292.729  Volume: 269.125
  Hydrophobic surface: 430.654  Hydrophilic surface: 81.978
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.