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


PUBCHEM-ZINC04552434

 MMsINC code: MMs03133408
Type: Tautomer
Formula: C20H26O3
SMILES:   O=C1C(CCC(CCCC(C)C)C)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H26O3/c1-13(2)7-6-8-14(3)11-12-17-18(21)15-9-4-5-10-16(15)19(22)20(17)23/h4-5,9-10,13-14,17H,6-8,11-12H2,1-3H3/t14-,17-/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)=62.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -7.19556  SlogP: 4.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776954  Sterimol/B1: 2.60591  Sterimol/B2: 3.72278  Sterimol/B3: 5.08764
  Sterimol/B4: 6.25587  Sterimol/L: 17.8314 
 
 Surface and Volume Properties
  Accessible surface: 597.086  Positive charged surface: 365.178  Negative charged surface: 231.908  Volume: 326.25
  Hydrophobic surface: 429.014  Hydrophilic surface: 168.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03133407
PUBCHEM-ZINC04552434