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CHEMDIV-ZINC02470142

 MMsINC code: MMs00879146
Type: Neutral
Formula: C14H20O
SMILES:   OCC(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H20O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-15H,2,5-6,9-11H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -3.8932  SlogP: 3.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177317  Sterimol/B1: 3.55528  Sterimol/B2: 3.56748  Sterimol/B3: 4.05451
  Sterimol/B4: 6.32206  Sterimol/L: 12.1888 
 
 Surface and Volume Properties
  Accessible surface: 427.036  Positive charged surface: 313.918  Negative charged surface: 113.118  Volume: 226.125
  Hydrophobic surface: 387.158  Hydrophilic surface: 39.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.