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


NCID-ZINC01722771

 MMsINC code: MMs02347179
Type: Neutral
Formula: C16H24N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)CC(C)C)C(OC)=O
InChI:   InChI=1/C16H24N2O4/c1-10(2)8-13(17)15(20)18-14(16(21)22-3)9-11-4-6-12(19)7-5-11/h4-7,10,13-14,19H,8-9,17H2,1-3H3,(H,18,20)/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)=78.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.88948  SlogP: 0.96587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1153  Sterimol/B1: 2.42432  Sterimol/B2: 4.08857  Sterimol/B3: 5.28989
  Sterimol/B4: 9.20811  Sterimol/L: 14.4613 
 
 Surface and Volume Properties
  Accessible surface: 581.159  Positive charged surface: 402.682  Negative charged surface: 178.477  Volume: 307.875
  Hydrophobic surface: 387.443  Hydrophilic surface: 193.716
 
 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


MMs02347180
NCID-ZINC01722771