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


NCID-ZINC02022018

 MMsINC code: MMs02377514
Type: Neutral
Formula: C9H10O3
SMILES:   o1cccc1\C=C(/CC)\C(O)=O
InChI:   InChI=1/C9H10O3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-6H,2H2,1H3,(H,10,11)/b7-6-

Download   format file 
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)=27.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -2.14384  SlogP: 2.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748965  Sterimol/B1: 2.23674  Sterimol/B2: 2.93974  Sterimol/B3: 3.47047
  Sterimol/B4: 5.20107  Sterimol/L: 11.6327 
 
 Surface and Volume Properties
  Accessible surface: 362.168  Positive charged surface: 212.648  Negative charged surface: 149.52  Volume: 160.125
  Hydrophobic surface: 260.746  Hydrophilic surface: 101.422
 
 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: no related molecules available.