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


PUBCHEM-ZINC02005590

 MMsINC code: MMs02845925
Type: Ionized
Formula: C13H17O3-
SMILES:   O(CC(C)C)c1cc(cc(c1)C)CC(=O)[O-]
InChI:   InChI=1/C13H18O3/c1-9(2)8-16-12-5-10(3)4-11(6-12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)/p-1

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)=42.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.276 g/mol  logS: -2.93125  SlogP: 1.32219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552453  Sterimol/B1: 2.02957  Sterimol/B2: 2.90223  Sterimol/B3: 3.11714
  Sterimol/B4: 8.04238  Sterimol/L: 14.0893 
 
 Surface and Volume Properties
  Accessible surface: 475.907  Positive charged surface: 292.701  Negative charged surface: 183.206  Volume: 229.625
  Hydrophobic surface: 346.353  Hydrophilic surface: 129.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02845924
PUBCHEM-ZINC02005590