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NCID-ZINC01611823

 MMsINC code: MMs02262366
Type: Neutral
Formula: C15H20O
SMILES:   Oc1cc(ccc1C1(CCC2CC12C)C)C
InChI:   InChI=1/C15H20O/c1-10-4-5-12(13(16)8-10)14(2)7-6-11-9-15(11,14)3/h4-5,8,11,16H,6-7,9H2,1-3H3/t11-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -5.05978  SlogP: 3.77832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180976  Sterimol/B1: 3.41947  Sterimol/B2: 3.80571  Sterimol/B3: 4.1718
  Sterimol/B4: 4.76816  Sterimol/L: 12.1592 
 
 Surface and Volume Properties
  Accessible surface: 431.029  Positive charged surface: 286.315  Negative charged surface: 144.715  Volume: 238.125
  Hydrophobic surface: 370.791  Hydrophilic surface: 60.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.