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PUBCHEM-ZINC03871325

 MMsINC code: MMs03080380
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.8312 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: 0.0973374  Sterimol/B1: 2.09807  Sterimol/B2: 3.25273  Sterimol/B3: 3.34376
  Sterimol/B4: 10.7231  Sterimol/L: 12.7072 
 
 Surface and Volume Properties
  Accessible surface: 542.823  Positive charged surface: 340.792  Negative charged surface: 202.031  Volume: 273.125
  Hydrophobic surface: 183.699  Hydrophilic surface: 359.124
 
 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


MMs03080381
PUBCHEM-ZINC03871325