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NCID-ZINC05369220

 MMsINC code: MMs02455359
Type: Neutral
Formula: C11H18O2
SMILES:   O(CC(=O)CC=1CCCCC=1)CC
InChI:   InChI=1/C11H18O2/c1-2-13-9-11(12)8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.35909  SlogP: 2.4825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873308  Sterimol/B1: 2.72256  Sterimol/B2: 2.90976  Sterimol/B3: 4.26172
  Sterimol/B4: 4.48195  Sterimol/L: 14.4747 
 
 Surface and Volume Properties
  Accessible surface: 435.016  Positive charged surface: 339.038  Negative charged surface: 95.9786  Volume: 200.125
  Hydrophobic surface: 367.359  Hydrophilic surface: 67.657
 
 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.