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PUBCHEM-ZINC06071531

 MMsINC code: MMs03524353
Type: Neutral
Formula: C13H11NO3
SMILES:   OC1c2c3c(C1[N+](=O)[O-])c(ccc3ccc2)C
InChI:   InChI=1/C13H11NO3/c1-7-5-6-8-3-2-4-9-11(8)10(7)12(13(9)15)14(16)17/h2-6,12-13,15H,1H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -4.39081  SlogP: 2.70402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935219  Sterimol/B1: 2.78552  Sterimol/B2: 4.15993  Sterimol/B3: 4.43718
  Sterimol/B4: 5.3036  Sterimol/L: 10.9249 
 
 Surface and Volume Properties
  Accessible surface: 404.858  Positive charged surface: 192.605  Negative charged surface: 202.47  Volume: 207.5
  Hydrophobic surface: 288.999  Hydrophilic surface: 115.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.