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


MDPI-ZINC03847119

 MMsINC code: MMs02180560
Type: Neutral
Formula: C12H12O
SMILES:   O1Cc2ccccc(C1)cccc2
InChI:   InChI=1/C12H12O/c1-2-6-12-8-4-3-7-11(5-1)9-13-10-12/h1-8H,9-10H2/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,11-5-,11-7+,12-6+,12-8-

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)=238.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.227 g/mol  logS: -2.72048  SlogP: 3.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474685  Sterimol/B1: 3.30897  Sterimol/B2: 3.37527  Sterimol/B3: 3.9116
  Sterimol/B4: 4.93817  Sterimol/L: 9.92964 
 
 Surface and Volume Properties
  Accessible surface: 341.956  Positive charged surface: 242.158  Negative charged surface: 99.7976  Volume: 175.625
  Hydrophobic surface: 302.79  Hydrophilic surface: 39.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.