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PUBCHEM-ZINC02036797

 MMsINC code: MMs02861435
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(=O)CCCCCC)CC(C)C
InChI:   InChI=1/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.99947  SlogP: 3.156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288967  Sterimol/B1: 2.77978  Sterimol/B2: 2.88728  Sterimol/B3: 3.15325
  Sterimol/B4: 3.80875  Sterimol/L: 17.1015 
 
 Surface and Volume Properties
  Accessible surface: 475.286  Positive charged surface: 364.691  Negative charged surface: 110.594  Volume: 216.25
  Hydrophobic surface: 375.649  Hydrophilic surface: 99.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.