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NCID-ZINC01586610

 MMsINC code: MMs02242678
Type: Neutral
Formula: C12H22O3
SMILES:   OC1(CCCCC1)CC(OC(C)(C)C)=O
InChI:   InChI=1/C12H22O3/c1-11(2,3)15-10(13)9-12(14)7-5-4-6-8-12/h14H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.13086  SlogP: 2.4134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101722  Sterimol/B1: 2.00899  Sterimol/B2: 3.4386  Sterimol/B3: 4.45981
  Sterimol/B4: 4.76262  Sterimol/L: 13.4035 
 
 Surface and Volume Properties
  Accessible surface: 443.569  Positive charged surface: 333.013  Negative charged surface: 110.556  Volume: 224.75
  Hydrophobic surface: 351.35  Hydrophilic surface: 92.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.