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AURORAFEINCHEMIE-ZINC03921138

 MMsINC code: MMs00457796
Type: Neutral
Formula: C15H19N2O6P
SMILES:   P(OCC)(OCC)(=O)C(O)c1n(ccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19N2O6P/c1-3-22-24(21,23-4-2)15(18)14-6-5-11-16(14)12-7-9-13(10-8-12)17(19)20/h5-11,15,18H,3-4H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=104.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.299 g/mol  logS: -2.81613  SlogP: 2.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148925  Sterimol/B1: 2.29676  Sterimol/B2: 3.65165  Sterimol/B3: 5.93163
  Sterimol/B4: 7.38834  Sterimol/L: 15.0227 
 
 Surface and Volume Properties
  Accessible surface: 589.884  Positive charged surface: 327.488  Negative charged surface: 262.396  Volume: 315
  Hydrophobic surface: 389.504  Hydrophilic surface: 200.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.