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PUBCHEM-ZINC06545595

 MMsINC code: MMs03789040
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+/m0/s1

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Potential Energy
Epot(MMFF94)=-12.9781 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: 0.133007  Sterimol/B1: 1.969  Sterimol/B2: 3.2114  Sterimol/B3: 3.90448
  Sterimol/B4: 10.3803  Sterimol/L: 13.3461 
 
 Surface and Volume Properties
  Accessible surface: 555.642  Positive charged surface: 348.462  Negative charged surface: 207.179  Volume: 288.5
  Hydrophobic surface: 199.035  Hydrophilic surface: 356.607
 
 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


MMs03789041
PUBCHEM-ZINC06545595