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CHEMBRIDGE-ZINC01733613

 MMsINC code: MMs00695121
Type: Neutral
Formula: C12H18O8
SMILES:   O(C(=O)C(C(CC(OC)=O)C(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C12H18O8/c1-17-9(13)5-7(11(15)19-3)8(12(16)20-4)6-10(14)18-2/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.268 g/mol  logS: -0.50002  SlogP: -0.309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193013  Sterimol/B1: 2.52415  Sterimol/B2: 4.50918  Sterimol/B3: 5.35512
  Sterimol/B4: 6.80346  Sterimol/L: 13.9656 
 
 Surface and Volume Properties
  Accessible surface: 530.65  Positive charged surface: 429.245  Negative charged surface: 101.405  Volume: 258.5
  Hydrophobic surface: 419.084  Hydrophilic surface: 111.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.