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PUBCHEM-ZINC05820702

 MMsINC code: MMs03399675
Type: Neutral
Formula: C11H18O2
SMILES:   O(CCCCC)C=1C(=O)CCC=1C
InChI:   InChI=1/C11H18O2/c1-3-4-5-8-13-11-9(2)6-7-10(11)12/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.00317  SlogP: 2.8301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479426  Sterimol/B1: 2.47185  Sterimol/B2: 3.59322  Sterimol/B3: 4.08999
  Sterimol/B4: 4.3334  Sterimol/L: 14.2476 
 
 Surface and Volume Properties
  Accessible surface: 437.613  Positive charged surface: 321.15  Negative charged surface: 116.463  Volume: 201
  Hydrophobic surface: 363.099  Hydrophilic surface: 74.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.