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PUBCHEM-ZINC03874464

 MMsINC code: MMs03082383
Type: Neutral
Formula: C12H19O10P
SMILES:   P(O)(=O)(CC(CCC(O)=O)C(O)=O)CC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8+

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Potential Energy
Epot(MMFF94)=9.93182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.248 g/mol  logS: 1.32466  SlogP: -0.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348849  Sterimol/B1: 2.84399  Sterimol/B2: 3.08429  Sterimol/B3: 3.72256
  Sterimol/B4: 5.42713  Sterimol/L: 19.1213 
 
 Surface and Volume Properties
  Accessible surface: 562.922  Positive charged surface: 354.408  Negative charged surface: 208.514  Volume: 284.625
  Hydrophobic surface: 184.928  Hydrophilic surface: 377.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03082384
PUBCHEM-ZINC03874464