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


NCID-ZINC04972433

 MMsINC code: MMs02421150
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)CC1CC=CCC1CC(O)=O
InChI:   InChI=1/C10H14O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-2,7-8H,3-6H2,(H,11,12)(H,13,14)/t7-,8-/m0/s1

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)=18.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.54412  SlogP: 1.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102862  Sterimol/B1: 2.55941  Sterimol/B2: 3.43464  Sterimol/B3: 3.68158
  Sterimol/B4: 5.35994  Sterimol/L: 11.6638 
 
 Surface and Volume Properties
  Accessible surface: 384.283  Positive charged surface: 249.794  Negative charged surface: 134.489  Volume: 184.875
  Hydrophobic surface: 172.86  Hydrophilic surface: 211.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02421151
NCID-ZINC04972433