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


CHEMDIV-ZINC06811607

 MMsINC code: MMs01039314
Type: Neutral
Formula: C16H25NO4
SMILES:   O(C)c1ccc(cc1)C(O)CCNC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H25NO4/c1-11(2)10-14(16(19)20)17-9-8-15(18)12-4-6-13(21-3)7-5-12/h4-7,11,14-15,17-18H,8-10H2,1-3H3,(H,19,20)/t14-,15-/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)=69.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.73025  SlogP: 2.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575116  Sterimol/B1: 2.8002  Sterimol/B2: 3.42532  Sterimol/B3: 4.78985
  Sterimol/B4: 6.59227  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 584.053  Positive charged surface: 400.49  Negative charged surface: 183.563  Volume: 299.625
  Hydrophobic surface: 399.062  Hydrophilic surface: 184.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.