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


APOLLO-ZINC04277031

 MMsINC code: MMs00057496
Type: Neutral
Formula: C10H16O3
SMILES:   OC1C2CCC(CC2C(OC)=O)C1
InChI:   InChI=1/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6-,7+,8-,9-/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)=40.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.12352  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242336  Sterimol/B1: 3.4915  Sterimol/B2: 3.63288  Sterimol/B3: 3.91769
  Sterimol/B4: 4.37918  Sterimol/L: 11.1846 
 
 Surface and Volume Properties
  Accessible surface: 378.226  Positive charged surface: 304.958  Negative charged surface: 73.2678  Volume: 182
  Hydrophobic surface: 303.465  Hydrophilic surface: 74.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.