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IBS-ZINC04026517

 MMsINC code: MMs01874993
Type: Neutral
Formula: C14H22O2
SMILES:   O1CC2(CO)C(C(C(=CC2C)C)C1C=C)C
InChI:   InChI=1/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10-,11-,12+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -1.98227  SlogP: 2.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24319  Sterimol/B1: 2.91215  Sterimol/B2: 4.48011  Sterimol/B3: 4.64252
  Sterimol/B4: 4.94132  Sterimol/L: 10.6947 
 
 Surface and Volume Properties
  Accessible surface: 420.788  Positive charged surface: 297.264  Negative charged surface: 123.525  Volume: 234.375
  Hydrophobic surface: 286.321  Hydrophilic surface: 134.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.