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


NCID-ZINC01609713

 MMsINC code: MMs02260766
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1cc(ccc1C(O)=O)CC
InChI:   InChI=1/C9H10O3/c1-2-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)

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)=33.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.98147  SlogP: 1.65277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605068  Sterimol/B1: 2.12509  Sterimol/B2: 3.47322  Sterimol/B3: 3.56267
  Sterimol/B4: 4.21523  Sterimol/L: 11.8949 
 
 Surface and Volume Properties
  Accessible surface: 356.577  Positive charged surface: 222.727  Negative charged surface: 133.85  Volume: 158.875
  Hydrophobic surface: 199.777  Hydrophilic surface: 156.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02260767
NCID-ZINC01609713