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


MDPI-ZINC02005067

 MMsINC code: MMs02176198
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C)c1cc2c(cc1O)CCN(C)C2C
InChI:   InChI=1/C12H17NO2/c1-8-10-7-12(15-3)11(14)6-9(10)4-5-13(8)2/h6-8,14H,4-5H2,1-3H3/t8-/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)=66.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.45584  SlogP: 2.04517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606829  Sterimol/B1: 2.13326  Sterimol/B2: 2.54182  Sterimol/B3: 3.51583
  Sterimol/B4: 6.8686  Sterimol/L: 12.173 
 
 Surface and Volume Properties
  Accessible surface: 413.777  Positive charged surface: 334.4  Negative charged surface: 79.3769  Volume: 212.125
  Hydrophobic surface: 335.494  Hydrophilic surface: 78.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02176199
MDPI-ZINC02005067