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PUBCHEM-ZINC02046812

 MMsINC code: MMs02865134
Type: Neutral
Formula: C11H17N2O7P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)=O)C)(O)(O)=O
InChI:   InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-25.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.238 g/mol  logS: 0.06361  SlogP: -0.41248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100315  Sterimol/B1: 1.96913  Sterimol/B2: 3.45231  Sterimol/B3: 3.60888
  Sterimol/B4: 10.2165  Sterimol/L: 13.1463 
 
 Surface and Volume Properties
  Accessible surface: 540.024  Positive charged surface: 328.925  Negative charged surface: 211.099  Volume: 263.625
  Hydrophobic surface: 194.508  Hydrophilic surface: 345.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865135
PUBCHEM-ZINC02046812