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


PUBCHEM-ZINC05166856

 MMsINC code: MMs03219215
Type: Neutral
Formula: C20H26O3
SMILES:   O(C(=O)C)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20+/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)=97.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.93386  SlogP: 3.82887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883729  Sterimol/B1: 3.62127  Sterimol/B2: 3.84829  Sterimol/B3: 3.9987
  Sterimol/B4: 4.86633  Sterimol/L: 16.9957 
 
 Surface and Volume Properties
  Accessible surface: 546.485  Positive charged surface: 383.045  Negative charged surface: 163.441  Volume: 315.125
  Hydrophobic surface: 447.129  Hydrophilic surface: 99.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.