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


IBS-ZINC02158382

 MMsINC code: MMs01797208
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)CO
InChI:   InChI=1/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14+,15+,16+,17+,18-,19-/m1/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)=134.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.14663  SlogP: 2.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201798  Sterimol/B1: 2.54361  Sterimol/B2: 3.60247  Sterimol/B3: 4.97355
  Sterimol/B4: 5.7549  Sterimol/L: 13.1008 
 
 Surface and Volume Properties
  Accessible surface: 485.323  Positive charged surface: 386.97  Negative charged surface: 98.3526  Volume: 309.25
  Hydrophobic surface: 366.064  Hydrophilic surface: 119.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.