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PUBCHEM-ZINC06545593

 MMsINC code: MMs03789036
Type: Neutral
Formula: C12H19N2O8P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)C)C(O)=O)(O)(O)=O
InChI:   InChI=1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-12.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.264 g/mol  logS: 0.26615  SlogP: -1.05158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102852  Sterimol/B1: 1.969  Sterimol/B2: 3.25582  Sterimol/B3: 3.70287
  Sterimol/B4: 10.5027  Sterimol/L: 13.7508 
 
 Surface and Volume Properties
  Accessible surface: 561.819  Positive charged surface: 355.951  Negative charged surface: 205.868  Volume: 289.375
  Hydrophobic surface: 207.17  Hydrophilic surface: 354.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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


MMs03789037
PUBCHEM-ZINC06545593