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PUBCHEM-ZINC03651917

 MMsINC code: MMs03034309
Type: Ionized
Formula: C6H16N2O4P+
SMILES:   P(O)(O)(=O)CC(=O)NCCCC[NH3+]
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)/p+1

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Potential Energy
Epot(MMFF94)=-72.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.178 g/mol  logS: 0.8359  SlogP: -2.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671132  Sterimol/B1: 3.08394  Sterimol/B2: 3.08853  Sterimol/B3: 3.56614
  Sterimol/B4: 4.17823  Sterimol/L: 13.9618 
 
 Surface and Volume Properties
  Accessible surface: 427.442  Positive charged surface: 316.005  Negative charged surface: 111.437  Volume: 185.5
  Hydrophobic surface: 174.079  Hydrophilic surface: 253.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03034308
PUBCHEM-ZINC03651917