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


BACHEM-ZINC02522612

 MMsINC code: MMs00483395
Type: Neutral
Formula: C14H19N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CN)C)C(O)=O
InChI:   InChI=1/C14H19N3O5/c1-8(16-12(19)7-15)13(20)17-11(14(21)22)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t8-,11-/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)=77.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.322 g/mol  logS: -1.41751  SlogP: -1.03253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116863  Sterimol/B1: 2.12818  Sterimol/B2: 4.86825  Sterimol/B3: 5.13335
  Sterimol/B4: 7.42933  Sterimol/L: 14.1318 
 
 Surface and Volume Properties
  Accessible surface: 559.976  Positive charged surface: 363.645  Negative charged surface: 196.331  Volume: 281.625
  Hydrophobic surface: 270.031  Hydrophilic surface: 289.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.