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


PEPTECH-ZINC02385782

 MMsINC code: MMs02616234
Type: Neutral
Formula: C25H22ClNO4
SMILES:   Clc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22ClNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/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)=75.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.907 g/mol  logS: -6.53406  SlogP: 5.26447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139548  Sterimol/B1: 2.41365  Sterimol/B2: 3.4697  Sterimol/B3: 6.69663
  Sterimol/B4: 7.99196  Sterimol/L: 16.4083 
 
 Surface and Volume Properties
  Accessible surface: 703.747  Positive charged surface: 376.968  Negative charged surface: 318.183  Volume: 405.5
  Hydrophobic surface: 588.235  Hydrophilic surface: 115.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616235
PEPTECH-ZINC02385782