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CHEMBRIDGE-ZINC04764801

 MMsINC code: MMs00786300
Type: Neutral
Formula: C15H22O6
SMILES:   O1C2(CCCCC2)C(C(OCC)=O)C(C(OCC)=O)C1=O
InChI:   InChI=1/C15H22O6/c1-3-19-12(16)10-11(14(18)20-4-2)15(21-13(10)17)8-6-5-7-9-15/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.335 g/mol  logS: -2.60241  SlogP: 1.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148879  Sterimol/B1: 3.86752  Sterimol/B2: 3.88233  Sterimol/B3: 4.04255
  Sterimol/B4: 7.36292  Sterimol/L: 13.7861 
 
 Surface and Volume Properties
  Accessible surface: 527.306  Positive charged surface: 373.219  Negative charged surface: 154.087  Volume: 278.375
  Hydrophobic surface: 390.886  Hydrophilic surface: 136.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.