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


FDA-ZINC02021839

 MMsINC code: MMs01725774
Type: Ionized
Formula: C25H29N2O5-
SMILES:   O(C(=O)C(NC(C(=O)N1Cc2c(CC1C(=O)[O-])cccc2)C)CCc1ccccc1)CC
InChI:   InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21+,22-/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)=119.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.516 g/mol  logS: -4.72585  SlogP: 1.49874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560235  Sterimol/B1: 2.44302  Sterimol/B2: 3.72282  Sterimol/B3: 3.86842
  Sterimol/B4: 11.6633  Sterimol/L: 19.9494 
 
 Surface and Volume Properties
  Accessible surface: 765.969  Positive charged surface: 449.067  Negative charged surface: 316.902  Volume: 430.125
  Hydrophobic surface: 591.868  Hydrophilic surface: 174.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01725773
FDA-ZINC02021839