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


OAKWOOD-ZINC04294617

 MMsINC code: MMs02552213
Type: Neutral
Formula: C12H14O3
SMILES:   O(C(C(O)=O)C)c1cc2CCCc2cc1
InChI:   InChI=1/C12H14O3/c1-8(12(13)14)15-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,13,14)/t8-/m0/s1

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)=51.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -3.11933  SlogP: 2.02714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600949  Sterimol/B1: 2.30238  Sterimol/B2: 3.23243  Sterimol/B3: 3.93965
  Sterimol/B4: 4.62341  Sterimol/L: 13.8502 
 
 Surface and Volume Properties
  Accessible surface: 429.496  Positive charged surface: 276.094  Negative charged surface: 153.401  Volume: 202.375
  Hydrophobic surface: 306.822  Hydrophilic surface: 122.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02552214
OAKWOOD-ZINC04294617