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


PEPTECH-ZINC02585870

 MMsINC code: MMs02616884
Type: Ionized
Formula: C24H20NO5-
SMILES:   Oc1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C24H21NO5/c26-22-12-6-5-11-19(22)21(13-23(27)28)25-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21,26H,13-14H2,(H,25,29)(H,27,28)/p-1/t21-/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)=27.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.426 g/mol  logS: -5.6368  SlogP: 3.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527136  Sterimol/B1: 3.15963  Sterimol/B2: 3.3329  Sterimol/B3: 4.82405
  Sterimol/B4: 8.3282  Sterimol/L: 16.6206 
 
 Surface and Volume Properties
  Accessible surface: 669.612  Positive charged surface: 348.128  Negative charged surface: 311.599  Volume: 378.375
  Hydrophobic surface: 526.229  Hydrophilic surface: 143.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02616883
PEPTECH-ZINC02585870