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IBS-ZINC02405563

 MMsINC code: MMs01853401
Type: Neutral
Formula: C11H18O2
SMILES:   O(CCCCC)C=1CCC(=O)C=1C
InChI:   InChI=1/C11H18O2/c1-3-4-5-8-13-11-7-6-10(12)9(11)2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2567 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: 0.0492524  Sterimol/B1: 2.51296  Sterimol/B2: 3.43544  Sterimol/B3: 3.62826
  Sterimol/B4: 4.4391  Sterimol/L: 14.5771 
 
 Surface and Volume Properties
  Accessible surface: 437.886  Positive charged surface: 311.976  Negative charged surface: 125.91  Volume: 201.125
  Hydrophobic surface: 363.579  Hydrophilic surface: 74.307
 
 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.