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IBS-ZINC00506682

 MMsINC code: MMs01742529
Type: Neutral
Formula: C12H22O3
SMILES:   OC1CCCCC1C(OCCC(C)C)=O
InChI:   InChI=1/C12H22O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.38144  SlogP: 2.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487762  Sterimol/B1: 2.42084  Sterimol/B2: 2.66069  Sterimol/B3: 3.53367
  Sterimol/B4: 5.26927  Sterimol/L: 14.9363 
 
 Surface and Volume Properties
  Accessible surface: 466.369  Positive charged surface: 360.507  Negative charged surface: 105.862  Volume: 228
  Hydrophobic surface: 360.894  Hydrophilic surface: 105.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.