logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01616745

 MMsINC code: MMs02266125
Type: Neutral
Formula: C15H20O
SMILES:   o1c2c(CC3C(CCC(=C3)C)C2(C)C)cc1
InChI:   InChI=1/C15H20O/c1-10-4-5-13-12(8-10)9-11-6-7-16-14(11)15(13,2)3/h6-8,12-13H,4-5,9H2,1-3H3/t12-,13+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -3.6008  SlogP: 4.08577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133819  Sterimol/B1: 3.33305  Sterimol/B2: 3.7122  Sterimol/B3: 3.72885
  Sterimol/B4: 5.42997  Sterimol/L: 12.9615 
 
 Surface and Volume Properties
  Accessible surface: 429.697  Positive charged surface: 285.98  Negative charged surface: 143.718  Volume: 234.375
  Hydrophobic surface: 375.699  Hydrophilic surface: 53.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.