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


PUBCHEM-ZINC06795903

 MMsINC code: MMs03863254
Type: Ionized
Formula: C19H25O3-
SMILES:   O=C1CCC2C3C(C4CCC(C(=O)[O-])C4(CC3)C)CCC2=C1
InChI:   InChI=1/C19H26O3/c1-19-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(19)6-7-17(19)18(21)22/h10,13-17H,2-9H2,1H3,(H,21,22)/p-1/t13-,14+,15+,16+,17-,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)=72.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.406 g/mol  logS: -5.41796  SlogP: 2.4943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119248  Sterimol/B1: 2.08165  Sterimol/B2: 3.97638  Sterimol/B3: 4.83382
  Sterimol/B4: 5.03382  Sterimol/L: 15.1923 
 
 Surface and Volume Properties
  Accessible surface: 499.209  Positive charged surface: 337.743  Negative charged surface: 161.466  Volume: 302
  Hydrophobic surface: 364.968  Hydrophilic surface: 134.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:


MMs03863253
PUBCHEM-ZINC06795903