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NCID-ZINC01694785

 MMsINC code: MMs02325925
Type: Neutral
Formula: C9H16O6
SMILES:   O(C(=O)C(O)C)CCCOC(=O)C(O)C
InChI:   InChI=1/C9H16O6/c1-6(10)8(12)14-4-3-5-15-9(13)7(2)11/h6-7,10-11H,3-5H2,1-2H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: -0.85799  SlogP: -0.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280396  Sterimol/B1: 2.09623  Sterimol/B2: 2.56859  Sterimol/B3: 3.23215
  Sterimol/B4: 4.80495  Sterimol/L: 16.358 
 
 Surface and Volume Properties
  Accessible surface: 476.25  Positive charged surface: 333.79  Negative charged surface: 142.459  Volume: 202
  Hydrophobic surface: 260.074  Hydrophilic surface: 216.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.