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PUBCHEM-ZINC02046831

 MMsINC code: MMs02865143
Type: Neutral
Formula: C10H15N2O7P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNCC(O)=O)(O)(O)=O
InChI:   InChI=1/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=-28.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.211 g/mol  logS: 0.39082  SlogP: -0.80098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10989  Sterimol/B1: 2.00818  Sterimol/B2: 3.39845  Sterimol/B3: 3.45929
  Sterimol/B4: 9.83054  Sterimol/L: 13.342 
 
 Surface and Volume Properties
  Accessible surface: 522.862  Positive charged surface: 322.198  Negative charged surface: 200.664  Volume: 245.25
  Hydrophobic surface: 181.486  Hydrophilic surface: 341.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 1  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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Ions/Tautomers related molecules


MMs02865144
PUBCHEM-ZINC02046831