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NCID-ZINC01695197

 MMsINC code: MMs02326221
Type: Neutral
Formula: C13H18O
SMILES:   OC1(CCCCC1C)c1ccccc1
InChI:   InChI=1/C13H18O/c1-11-7-5-6-10-13(11,14)12-8-3-2-4-9-12/h2-4,8-9,11,14H,5-7,10H2,1H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -2.82881  SlogP: 3.3958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197678  Sterimol/B1: 2.4549  Sterimol/B2: 2.51155  Sterimol/B3: 4.31626
  Sterimol/B4: 5.86696  Sterimol/L: 12.0725 
 
 Surface and Volume Properties
  Accessible surface: 394.445  Positive charged surface: 267.92  Negative charged surface: 126.525  Volume: 208.125
  Hydrophobic surface: 353.915  Hydrophilic surface: 40.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.