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


ASINEX-ZINC04384460

 MMsINC code: MMs00329192
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)C1C2C=CC(C1)C12CC1
InChI:   InChI=1/C10H12O2/c11-9(12)7-5-6-1-2-8(7)10(6)3-4-10/h1-2,6-8H,3-5H2,(H,11,12)/t6-,7-,8+/m1/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)=59.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.61816  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390991  Sterimol/B1: 2.29932  Sterimol/B2: 3.4334  Sterimol/B3: 3.62299
  Sterimol/B4: 5.54236  Sterimol/L: 9.4665 
 
 Surface and Volume Properties
  Accessible surface: 345.704  Positive charged surface: 239.178  Negative charged surface: 106.526  Volume: 164.5
  Hydrophobic surface: 205.157  Hydrophilic surface: 140.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00329193
ASINEX-ZINC04384460