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PUBCHEM-ZINC03132327

 MMsINC code: MMs02999087
Type: Neutral
Formula: C15H11NO4
SMILES:   O=C(C(=O)c1ccccc1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=92.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.256 g/mol  logS: -4.73974  SlogP: 2.96882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480789  Sterimol/B1: 2.23188  Sterimol/B2: 3.08584  Sterimol/B3: 4.18956
  Sterimol/B4: 5.65074  Sterimol/L: 14.7838 
 
 Surface and Volume Properties
  Accessible surface: 475.284  Positive charged surface: 206.944  Negative charged surface: 268.34  Volume: 244
  Hydrophobic surface: 347.032  Hydrophilic surface: 128.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.