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


KEYORGANICS-ZINC04042207

 MMsINC code: MMs02118290
Type: Ionized
Formula: C10H7O3-
SMILES:   o1c2c(cc1)c(ccc2)CC(=O)[O-]
InChI:   InChI=1/C10H8O3/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h1-5H,6H2,(H,11,12)/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)=27.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.163 g/mol  logS: -3.12153  SlogP: 0.72517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892402  Sterimol/B1: 2.56651  Sterimol/B2: 2.76619  Sterimol/B3: 3.11554
  Sterimol/B4: 6.64225  Sterimol/L: 9.60195 
 
 Surface and Volume Properties
  Accessible surface: 345.847  Positive charged surface: 155.155  Negative charged surface: 186.452  Volume: 162.5
  Hydrophobic surface: 248.69  Hydrophilic surface: 97.157
 
 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:


MMs02118289
KEYORGANICS-ZINC04042207