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PUBCHEM-ZINC06350824

 MMsINC code: MMs03680778
Type: Neutral
Formula: C12H19N2O7P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(CC)C(O)=O)(O)(O)=O
InChI:   InChI=1/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.265 g/mol  logS: -0.13816  SlogP: -0.02238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103902  Sterimol/B1: 2.8865  Sterimol/B2: 3.90149  Sterimol/B3: 6.02702
  Sterimol/B4: 7.00289  Sterimol/L: 12.6545 
 
 Surface and Volume Properties
  Accessible surface: 546.774  Positive charged surface: 337.199  Negative charged surface: 209.575  Volume: 282.875
  Hydrophobic surface: 217.417  Hydrophilic surface: 329.357
 
 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


MMs03680779
PUBCHEM-ZINC06350824