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


NCID-ZINC01721742

 MMsINC code: MMs02346374
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)c1cc(ccc1)C1CC1
InChI:   InChI=1/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)

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)=38.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.7566  SlogP: 2.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497336  Sterimol/B1: 2.5627  Sterimol/B2: 2.62949  Sterimol/B3: 3.15566
  Sterimol/B4: 5.83965  Sterimol/L: 11.7852 
 
 Surface and Volume Properties
  Accessible surface: 361.864  Positive charged surface: 203.38  Negative charged surface: 158.484  Volume: 162
  Hydrophobic surface: 222.746  Hydrophilic surface: 139.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02346375
NCID-ZINC01721742