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CHEMBRIDGE-ZINC00456993

 MMsINC code: MMs00621335
Type: Neutral
Formula: C15H13NO3
SMILES:   O=C(c1cc([N+](=O)[O-])c(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C15H13NO3/c1-10-3-6-12(7-4-10)15(17)13-8-5-11(2)14(9-13)16(18)19/h3-9H,1-2H3

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Potential Energy
Epot(MMFF94)=93.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -4.88231  SlogP: 3.44264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425497  Sterimol/B1: 2.34575  Sterimol/B2: 3.50047  Sterimol/B3: 3.61196
  Sterimol/B4: 5.9775  Sterimol/L: 14.3659 
 
 Surface and Volume Properties
  Accessible surface: 470.991  Positive charged surface: 226.49  Negative charged surface: 244.501  Volume: 243
  Hydrophobic surface: 365.285  Hydrophilic surface: 105.706
 
 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.