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PUBCHEM-ZINC05861735

 MMsINC code: MMs03422181
Type: Neutral
Formula: C12H19N2O5P
SMILES:   P(Oc1cc(ccc1[N+](=O)[O-])C)(OCC)(=O)NC(C)C
InChI:   InChI=1/C12H19N2O5P/c1-5-18-20(17,13-9(2)3)19-12-8-10(4)6-7-11(12)14(15)16/h6-9H,5H2,1-4H3,(H,13,17)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.267 g/mol  logS: -3.25653  SlogP: 2.35442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619122  Sterimol/B1: 2.71205  Sterimol/B2: 3.35759  Sterimol/B3: 4.7038
  Sterimol/B4: 6.73833  Sterimol/L: 13.7033 
 
 Surface and Volume Properties
  Accessible surface: 508.94  Positive charged surface: 279.846  Negative charged surface: 229.095  Volume: 272.375
  Hydrophobic surface: 332.561  Hydrophilic surface: 176.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.