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


PUBCHEM-ZINC03617176

 MMsINC code: MMs03023417
Type: Ionized
Formula: C16H19O3-
SMILES:   Oc1ccc(cc1)C1=CCC(C(=O)[O-])C(C)C1CC
InChI:   InChI=1/C16H20O3/c1-3-13-10(2)14(16(18)19)8-9-15(13)11-4-6-12(17)7-5-11/h4-7,9-10,13-14,17H,3,8H2,1-2H3,(H,18,19)/p-1/t10-,13+,14-/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)=42.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.325 g/mol  logS: -3.49823  SlogP: 2.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18257  Sterimol/B1: 2.24543  Sterimol/B2: 2.25073  Sterimol/B3: 5.31718
  Sterimol/B4: 6.47006  Sterimol/L: 14.3136 
 
 Surface and Volume Properties
  Accessible surface: 481.316  Positive charged surface: 292.414  Negative charged surface: 188.903  Volume: 263.625
  Hydrophobic surface: 313.952  Hydrophilic surface: 167.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03023416
PUBCHEM-ZINC03617176