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


AURORAFEINCHEMIE-ZINC05696862

 MMsINC code: MMs00476381
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(O)=O)C)C
InChI:   InChI=1/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15+,17-,18+,19+,20-/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)=126.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.92073  SlogP: 4.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192997  Sterimol/B1: 2.79277  Sterimol/B2: 4.19097  Sterimol/B3: 4.76977
  Sterimol/B4: 5.0874  Sterimol/L: 13.7192 
 
 Surface and Volume Properties
  Accessible surface: 503.543  Positive charged surface: 380.251  Negative charged surface: 123.292  Volume: 324.75
  Hydrophobic surface: 356.933  Hydrophilic surface: 146.61
 
 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


MMs00476382
AURORAFEINCHEMIE-ZINC05696862