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IBS-ZINC04062112

 MMsINC code: MMs01877898
Type: Neutral
Formula: C13H24O4
SMILES:   O1CCC(CC1(C)C)C(O)C(C(OCC)=O)C
InChI:   InChI=1/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3/t9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.63284  SlogP: 1.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108151  Sterimol/B1: 3.42121  Sterimol/B2: 3.49891  Sterimol/B3: 3.55341
  Sterimol/B4: 5.29944  Sterimol/L: 14.4314 
 
 Surface and Volume Properties
  Accessible surface: 488.163  Positive charged surface: 358.035  Negative charged surface: 130.127  Volume: 252.125
  Hydrophobic surface: 343.965  Hydrophilic surface: 144.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.