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PUBCHEM-ZINC06068387

 MMsINC code: MMs03521287
Type: Neutral
Formula: C13H12NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(C)c1ccccc1
InChI:   InChI=1/C13H12NO4P/c1-19(17,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.216 g/mol  logS: -3.67299  SlogP: 2.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874826  Sterimol/B1: 2.319  Sterimol/B2: 2.40042  Sterimol/B3: 5.22321
  Sterimol/B4: 5.38372  Sterimol/L: 15.8457 
 
 Surface and Volume Properties
  Accessible surface: 479.081  Positive charged surface: 215.799  Negative charged surface: 263.281  Volume: 244.5
  Hydrophobic surface: 352.985  Hydrophilic surface: 126.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.