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


IFLAB-ZINC02694443

 MMsINC code: MMs01994648
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H29NO2/c1-6-13(2)15-9-7-8-10-16(15)20-12-14(19)11-18-17(3,4)5/h7-10,13-14,18-19H,6,11-12H2,1-5H3/t13-,14-/m0/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)=75.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.68742  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062058  Sterimol/B1: 1.97018  Sterimol/B2: 2.86244  Sterimol/B3: 4.64962
  Sterimol/B4: 8.72981  Sterimol/L: 15.5467 
 
 Surface and Volume Properties
  Accessible surface: 585.364  Positive charged surface: 410.508  Negative charged surface: 174.856  Volume: 310.125
  Hydrophobic surface: 438.08  Hydrophilic surface: 147.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01994649
IFLAB-ZINC02694443