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PUBCHEM-ZINC03652491

 MMsINC code: MMs03034500
Type: Neutral
Formula: C5H13N2O5P
SMILES:   P(OCC(N)C(O)=O)(O)(=O)CCN
InChI:   InChI=1/C5H13N2O5P/c6-1-2-13(10,11)12-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.43153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.142 g/mol  logS: 1.35524  SlogP: -2.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555134  Sterimol/B1: 3.24801  Sterimol/B2: 3.42859  Sterimol/B3: 3.69896
  Sterimol/B4: 4.10966  Sterimol/L: 13.8222 
 
 Surface and Volume Properties
  Accessible surface: 414.404  Positive charged surface: 283.889  Negative charged surface: 130.515  Volume: 174.125
  Hydrophobic surface: 122.817  Hydrophilic surface: 291.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03034501
PUBCHEM-ZINC03652491