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


PUBCHEM-ZINC02048828

 MMsINC code: MMs02865937
Type: Neutral
Formula: C19H32O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)C(O)C3)C
InChI:   InChI=1/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,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)=127.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.462 g/mol  logS: -2.99431  SlogP: 2.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21641  Sterimol/B1: 2.41202  Sterimol/B2: 3.79729  Sterimol/B3: 5.61494
  Sterimol/B4: 5.64307  Sterimol/L: 13.3931 
 
 Surface and Volume Properties
  Accessible surface: 497.507  Positive charged surface: 389.461  Negative charged surface: 108.046  Volume: 312.75
  Hydrophobic surface: 344.14  Hydrophilic surface: 153.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.