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PUBCHEM-ZINC02047479

 MMsINC code: MMs02865402
Type: Neutral
Formula: C10H15N2O8P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNOCC(O)=O)(O)(O)=O
InChI:   InChI=1/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=-16.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.21 g/mol  logS: 0.31783  SlogP: -0.86938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768135  Sterimol/B1: 2.09795  Sterimol/B2: 2.59835  Sterimol/B3: 3.46904
  Sterimol/B4: 10.7385  Sterimol/L: 13.9236 
 
 Surface and Volume Properties
  Accessible surface: 551.737  Positive charged surface: 335.668  Negative charged surface: 216.069  Volume: 258.125
  Hydrophobic surface: 201.254  Hydrophilic surface: 350.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02865403
PUBCHEM-ZINC02047479