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PUBCHEM-ZINC05848998

 MMsINC code: MMs03415597
Type: Neutral
Formula: C11H15N2O4PS
SMILES:   S=P1(OCc2cc([N+](=O)[O-])ccc2O1)N(CC)CC
InChI:   InChI=1/C11H15N2O4PS/c1-3-12(4-2)18(19)16-8-9-7-10(13(14)15)5-6-11(9)17-18/h5-7H,3-4,8H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.291 g/mol  logS: -3.90666  SlogP: 3.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487872  Sterimol/B1: 2.29232  Sterimol/B2: 2.54422  Sterimol/B3: 5.22138
  Sterimol/B4: 6.72507  Sterimol/L: 14.3556 
 
 Surface and Volume Properties
  Accessible surface: 484.393  Positive charged surface: 262.399  Negative charged surface: 221.994  Volume: 252.875
  Hydrophobic surface: 295.531  Hydrophilic surface: 188.862
 
 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.