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


APOLLO-ZINC02505876

 MMsINC code: MMs00052280
Type: Neutral
Formula: C12H10O3
SMILES:   o1c(ccc1C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H10O3/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3,(H,13,14)

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)=39.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.209 g/mol  logS: -3.6615  SlogP: 2.95322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053737  Sterimol/B1: 2.09997  Sterimol/B2: 2.51227  Sterimol/B3: 2.95038
  Sterimol/B4: 4.85545  Sterimol/L: 14.4443 
 
 Surface and Volume Properties
  Accessible surface: 413.743  Positive charged surface: 224.136  Negative charged surface: 189.607  Volume: 194.25
  Hydrophobic surface: 310.805  Hydrophilic surface: 102.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00052281
APOLLO-ZINC02505876