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


PUBCHEM-ZINC05760457

 MMsINC code: MMs03373872
Type: Neutral
Formula: C14H23NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCO
InChI:   InChI=1/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-/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)=55.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.48657  SlogP: 0.95907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385971  Sterimol/B1: 2.07704  Sterimol/B2: 2.46033  Sterimol/B3: 4.80374
  Sterimol/B4: 5.1672  Sterimol/L: 18.3584 
 
 Surface and Volume Properties
  Accessible surface: 541.22  Positive charged surface: 388.228  Negative charged surface: 152.992  Volume: 268.375
  Hydrophobic surface: 386.664  Hydrophilic surface: 154.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03373873
PUBCHEM-ZINC05760457