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PUBCHEM-ZINC06036886

 MMsINC code: MMs03506838
Type: Neutral
Formula: C5H13N2O4P
SMILES:   P(O)(O)(=O)CCC(=O)NC(N)C
InChI:   InChI=1/C5H13N2O4P/c1-4(6)7-5(8)2-3-12(9,10)11/h4H,2-3,6H2,1H3,(H,7,8)(H2,9,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-67.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.143 g/mol  logS: 1.12519  SlogP: -2.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697732  Sterimol/B1: 2.3498  Sterimol/B2: 2.95092  Sterimol/B3: 3.61677
  Sterimol/B4: 4.39598  Sterimol/L: 13.2337 
 
 Surface and Volume Properties
  Accessible surface: 395.47  Positive charged surface: 255.778  Negative charged surface: 139.693  Volume: 165.875
  Hydrophobic surface: 131.772  Hydrophilic surface: 263.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03506839
PUBCHEM-ZINC06036886