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PUBCHEM-ZINC04529333

 MMsINC code: MMs03129020
Type: Neutral
Formula: C11H20O2
SMILES:   O1C(CCCC1=O)CCCCCC
InChI:   InChI=1/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.02287  SlogP: 3.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438671  Sterimol/B1: 2.84046  Sterimol/B2: 3.05455  Sterimol/B3: 4.04918
  Sterimol/B4: 4.06792  Sterimol/L: 14.8647 
 
 Surface and Volume Properties
  Accessible surface: 438.583  Positive charged surface: 331.386  Negative charged surface: 107.197  Volume: 204.625
  Hydrophobic surface: 357.942  Hydrophilic surface: 80.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.