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


PUBCHEM-ZINC05650388

 MMsINC code: MMs03336631
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCN(C1)CC
InChI:   InChI=1/C19H27NO3/c1-2-20-13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,2,6-7,10-14H2,1H3/t17-,19+/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)=102.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.79893  SlogP: 3.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100196  Sterimol/B1: 3.60071  Sterimol/B2: 4.32396  Sterimol/B3: 4.33948
  Sterimol/B4: 6.38547  Sterimol/L: 16.2207 
 
 Surface and Volume Properties
  Accessible surface: 575.933  Positive charged surface: 419.533  Negative charged surface: 156.401  Volume: 325.375
  Hydrophobic surface: 511.511  Hydrophilic surface: 64.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03336632
PUBCHEM-ZINC05650388