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PUBCHEM-ZINC03647677

 MMsINC code: MMs03033263
Type: Neutral
Formula: C11H22O2
SMILES:   OC(C(CC(C(=O)CC)C)C)CC
InChI:   InChI=1/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -1.14646  SlogP: 2.3987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14824  Sterimol/B1: 3.30371  Sterimol/B2: 3.71848  Sterimol/B3: 3.98176
  Sterimol/B4: 5.3062  Sterimol/L: 12.4973 
 
 Surface and Volume Properties
  Accessible surface: 425.963  Positive charged surface: 305.129  Negative charged surface: 120.834  Volume: 213
  Hydrophobic surface: 298.09  Hydrophilic surface: 127.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.