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


NCID-ZINC05179297

 MMsINC code: MMs02445712
Type: Neutral
Formula: C11H14O4
SMILES:   OC(=O)C1C2CC(C=C2)C1CCC(O)=O
InChI:   InChI=1/C11H14O4/c12-9(13)4-3-8-6-1-2-7(5-6)10(8)11(14)15/h1-2,6-8,10H,3-5H2,(H,12,13)(H,14,15)/t6-,7+,8+,10-/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)=43.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -0.64385  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160833  Sterimol/B1: 2.19697  Sterimol/B2: 3.78082  Sterimol/B3: 4.58641
  Sterimol/B4: 5.72228  Sterimol/L: 12.1928 
 
 Surface and Volume Properties
  Accessible surface: 397.218  Positive charged surface: 258.369  Negative charged surface: 138.848  Volume: 194.75
  Hydrophobic surface: 188.069  Hydrophilic surface: 209.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02445713
NCID-ZINC05179297