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PUBCHEM-ZINC06292555

 MMsINC code: MMs03659997
Type: Neutral
Formula: C5H11N2O7P
SMILES:   P(OCC(=O)NCC(N)C(O)=O)(O)(O)=O
InChI:   InChI=1/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-34.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.124 g/mol  logS: 0.96465  SlogP: -3.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475425  Sterimol/B1: 2.66481  Sterimol/B2: 2.6789  Sterimol/B3: 3.61095
  Sterimol/B4: 4.22558  Sterimol/L: 14.7241 
 
 Surface and Volume Properties
  Accessible surface: 434.962  Positive charged surface: 253.941  Negative charged surface: 181.021  Volume: 179.25
  Hydrophobic surface: 84.8214  Hydrophilic surface: 350.1406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03659998
PUBCHEM-ZINC06292555