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NCID-ZINC01695314

 MMsINC code: MMs02326330
Type: Neutral
Formula: C14H20O
SMILES:   O(CC)c1ccccc1C1CCCCC1
InChI:   InChI=1/C14H20O/c1-2-15-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -4.397  SlogP: 4.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134748  Sterimol/B1: 1.969  Sterimol/B2: 3.62221  Sterimol/B3: 3.62853
  Sterimol/B4: 8.49412  Sterimol/L: 11.9037 
 
 Surface and Volume Properties
  Accessible surface: 447.572  Positive charged surface: 328.212  Negative charged surface: 119.36  Volume: 229.875
  Hydrophobic surface: 423.783  Hydrophilic surface: 23.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.