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


PUBCHEM-ZINC04655303

 MMsINC code: MMs03147645
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC(O)C2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/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)=114.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.74631  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17499  Sterimol/B1: 1.97789  Sterimol/B2: 4.06358  Sterimol/B3: 4.99114
  Sterimol/B4: 5.86557  Sterimol/L: 13.3305 
 
 Surface and Volume Properties
  Accessible surface: 491.358  Positive charged surface: 345.123  Negative charged surface: 146.235  Volume: 303.25
  Hydrophobic surface: 330.225  Hydrophilic surface: 161.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.