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ENAMINE-ZINC01467750

 MMsINC code: MMs01241481
Type: Neutral
Formula: C13H18O
SMILES:   Oc1c(cccc1C)C1CCCCC1
InChI:   InChI=1/C13H18O/c1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11/h5-6,9,11,14H,2-4,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.81793  SlogP: 3.74832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130147  Sterimol/B1: 2.687  Sterimol/B2: 3.50435  Sterimol/B3: 3.75367
  Sterimol/B4: 5.70116  Sterimol/L: 12.6777 
 
 Surface and Volume Properties
  Accessible surface: 411.713  Positive charged surface: 292.552  Negative charged surface: 119.161  Volume: 208.375
  Hydrophobic surface: 376.676  Hydrophilic surface: 35.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.