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PUBCHEM-ZINC02560643

 MMsINC code: MMs02901102
Type: Ionized
Formula: C14H20O8-2
SMILES:   O(C(C(OC(=O)C(C)(C)C)C(=O)[O-])C(=O)[O-])C(=O)C(C)(C)C
InChI:   InChI=1/C14H22O8/c1-13(2,3)11(19)21-7(9(15)16)8(10(17)18)22-12(20)14(4,5)6/h7-8H,1-6H3,(H,15,16)(H,17,18)/p-2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=70.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.306 g/mol  logS: -2.1448  SlogP: -1.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181783  Sterimol/B1: 3.47068  Sterimol/B2: 4.12461  Sterimol/B3: 4.62009
  Sterimol/B4: 5.76826  Sterimol/L: 13.6055 
 
 Surface and Volume Properties
  Accessible surface: 519.776  Positive charged surface: 279.376  Negative charged surface: 240.401  Volume: 289
  Hydrophobic surface: 252.383  Hydrophilic surface: 267.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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: 1
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Parent related molecule:


MMs02901101
PUBCHEM-ZINC02560643