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PUBCHEM-ZINC05760691

 MMsINC code: MMs03374039
Type: Neutral
Formula: C11H18O2
SMILES:   O(C(C)C)C(=O)CC=1CCCCC=1
InChI:   InChI=1/C11H18O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.62048  SlogP: 2.8285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800595  Sterimol/B1: 2.31136  Sterimol/B2: 2.99421  Sterimol/B3: 3.83895
  Sterimol/B4: 5.14349  Sterimol/L: 13.1982 
 
 Surface and Volume Properties
  Accessible surface: 425.102  Positive charged surface: 317.776  Negative charged surface: 107.326  Volume: 200
  Hydrophobic surface: 344.177  Hydrophilic surface: 80.925
 
 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.