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NCID-ZINC01563877

 MMsINC code: MMs02225622
Type: Neutral
Formula: C16H20O
SMILES:   O1C2CC3C(CC12c1ccccc1)CCCC3
InChI:   InChI=1/C16H20O/c1-2-8-14(9-3-1)16-11-13-7-5-4-6-12(13)10-15(16)17-16/h1-3,8-9,12-13,15H,4-7,10-11H2/t12-,13-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.335 g/mol  logS: -4.56468  SlogP: 4.1924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898475  Sterimol/B1: 2.77295  Sterimol/B2: 3.83376  Sterimol/B3: 4.36832
  Sterimol/B4: 4.58749  Sterimol/L: 14.0814 
 
 Surface and Volume Properties
  Accessible surface: 453.325  Positive charged surface: 303.149  Negative charged surface: 150.175  Volume: 241.875
  Hydrophobic surface: 434.054  Hydrophilic surface: 19.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.