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IFLAB-ZINC04031814

 MMsINC code: MMs02007622
Type: Neutral
Formula: C14H11NO3
SMILES:   O=C(C)c1c2c3c(CCc3ccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO3/c1-8(16)11-6-4-9-2-3-10-5-7-12(15(17)18)14(11)13(9)10/h4-7H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=114.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -5.21106  SlogP: 3.04914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679934  Sterimol/B1: 2.25119  Sterimol/B2: 4.02552  Sterimol/B3: 4.25073
  Sterimol/B4: 5.60851  Sterimol/L: 11.4453 
 
 Surface and Volume Properties
  Accessible surface: 416.234  Positive charged surface: 211.152  Negative charged surface: 194.537  Volume: 219.125
  Hydrophobic surface: 329.723  Hydrophilic surface: 86.511
 
 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.