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


PUBCHEM-ZINC02694555

 MMsINC code: MMs02911002
Type: Neutral
Formula: C17H29NO3
SMILES:   O(CC(O)CNC(CO)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H29NO3/c1-5-13(2)15-8-6-7-9-16(15)21-11-14(20)10-18-17(3,4)12-19/h6-9,13-14,18-20H,5,10-12H2,1-4H3/t13-,14+/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)=88.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -3.15767  SlogP: 2.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584665  Sterimol/B1: 1.969  Sterimol/B2: 2.87322  Sterimol/B3: 4.66357
  Sterimol/B4: 8.78468  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 598.44  Positive charged surface: 425.783  Negative charged surface: 172.657  Volume: 317.375
  Hydrophobic surface: 425.162  Hydrophilic surface: 173.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02911003
PUBCHEM-ZINC02694555