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


NCID-ZINC05437755

 MMsINC code: MMs02462196
Type: Neutral
Formula: C14H21NO4
SMILES:   O1CC(O)C(O)C(O)(CC1)CNCc1ccccc1
InChI:   InChI=1/C14H21NO4/c16-12-9-19-7-6-14(18,13(12)17)10-15-8-11-4-2-1-3-5-11/h1-5,12-13,15-18H,6-10H2/t12-,13+,14-/m1/s1

Download   format file 
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)=109.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.01101  SlogP: -0.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129135  Sterimol/B1: 3.33539  Sterimol/B2: 3.53901  Sterimol/B3: 4.27148
  Sterimol/B4: 4.83993  Sterimol/L: 14.2874 
 
 Surface and Volume Properties
  Accessible surface: 498.047  Positive charged surface: 369.184  Negative charged surface: 128.863  Volume: 257.5
  Hydrophobic surface: 372.767  Hydrophilic surface: 125.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02462197
NCID-ZINC05437755