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PUBCHEM-ZINC03651917

 MMsINC code: MMs03034308
Type: Neutral
Formula: C6H15N2O4P
SMILES:   P(O)(O)(=O)CC(=O)NCCCCN
InChI:   InChI=1/C6H15N2O4P/c7-3-1-2-4-8-6(9)5-13(10,11)12/h1-5,7H2,(H,8,9)(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-53.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.17 g/mol  logS: 0.81151  SlogP: -2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524509  Sterimol/B1: 2.94272  Sterimol/B2: 3.30282  Sterimol/B3: 3.39659
  Sterimol/B4: 3.60338  Sterimol/L: 14.7349 
 
 Surface and Volume Properties
  Accessible surface: 430.482  Positive charged surface: 301.344  Negative charged surface: 129.138  Volume: 183.5
  Hydrophobic surface: 185.84  Hydrophilic surface: 244.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03034309
PUBCHEM-ZINC03651917