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PUBCHEM-ZINC02047254

 MMsINC code: MMs02865308
Type: Neutral
Formula: C11H17N2O8P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)=O)CO)(O)(O)=O
InChI:   InChI=1/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.237 g/mol  logS: 0.59336  SlogP: -1.44008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931093  Sterimol/B1: 1.98576  Sterimol/B2: 3.4269  Sterimol/B3: 3.54923
  Sterimol/B4: 10.0851  Sterimol/L: 13.5696 
 
 Surface and Volume Properties
  Accessible surface: 553.529  Positive charged surface: 350.602  Negative charged surface: 202.926  Volume: 274.5
  Hydrophobic surface: 186.38  Hydrophilic surface: 367.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02865309
PUBCHEM-ZINC02047254