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


SIAL-ZINC03114697

 MMsINC code: MMs03915112
Type: Neutral
Formula: C20H23N3O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)N
InChI:   InChI=1/C20H23N3O6/c21-18(26)16(10-13-6-8-15(25)9-7-13)22-19(27)17(11-24)23-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,24-25H,10-12H2,(H2,21,26)(H,22,27)(H,23,28)/t16-,17-/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)=77.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.32384  SlogP: 0.45847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858799  Sterimol/B1: 2.50446  Sterimol/B2: 5.48195  Sterimol/B3: 5.99574
  Sterimol/B4: 6.06831  Sterimol/L: 17.6252 
 
 Surface and Volume Properties
  Accessible surface: 695.413  Positive charged surface: 433.101  Negative charged surface: 262.313  Volume: 372.125
  Hydrophobic surface: 431.614  Hydrophilic surface: 263.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.