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


NCID-ZINC01769629

 MMsINC code: MMs02370878
Type: Neutral
Formula: C14H16O
SMILES:   O=C1C2C(CCCC2)Cc2c1cccc2
InChI:   InChI=1/C14H16O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1,3,5,7,11,13H,2,4,6,8-9H2/t11-,13+/m1/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)=38.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.281 g/mol  logS: -3.91619  SlogP: 3.23177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598312  Sterimol/B1: 2.97358  Sterimol/B2: 3.06665  Sterimol/B3: 3.26481
  Sterimol/B4: 5.0306  Sterimol/L: 12.199 
 
 Surface and Volume Properties
  Accessible surface: 401.713  Positive charged surface: 269.661  Negative charged surface: 132.052  Volume: 211.125
  Hydrophobic surface: 370.636  Hydrophilic surface: 31.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.