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


CHEMBLOCK-ZINC04343442

 MMsINC code: MMs00548052
Type: Ionized
Formula: C15H17O3-
SMILES:   o1c(ccc1C(=O)[O-])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H18O3/c16-14(17)12-1-2-13(18-12)15-6-9-3-10(7-15)5-11(4-9)8-15/h1-2,9-11H,3-8H2,(H,16,17)/p-1/t9-,10+,11-,15-

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)=47.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.298 g/mol  logS: -5.0702  SlogP: 2.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185064  Sterimol/B1: 2.92459  Sterimol/B2: 3.65495  Sterimol/B3: 3.65531
  Sterimol/B4: 5.3147  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 437.146  Positive charged surface: 285.509  Negative charged surface: 151.637  Volume: 235.25
  Hydrophobic surface: 339.984  Hydrophilic surface: 97.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00548051
CHEMBLOCK-ZINC04343442