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


IBS-ZINC06624222

 MMsINC code: MMs01958228
Type: Ionized
Formula: C24H20NO6-
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NC(C(=O)[O-])c2ccccc2)C1
=O
InChI:   InChI=1/C24H21NO6/c1-12-9-17-20(22-19(12)13(2)11-30-22)14(3)16(24(29)31-17)10-18(26)25-21(23(27)28)15-7-5-4-6-8-15/h4-9,11,21H,10H2,1-3H3,(H,25,26)(H,27,28)/p-1/t21-/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)=92.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.425 g/mol  logS: -7.26939  SlogP: 2.83514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048386  Sterimol/B1: 3.11317  Sterimol/B2: 3.35496  Sterimol/B3: 4.3761
  Sterimol/B4: 6.67994  Sterimol/L: 18.2586 
 
 Surface and Volume Properties
  Accessible surface: 679.091  Positive charged surface: 365.928  Negative charged surface: 306.93  Volume: 389.125
  Hydrophobic surface: 526.001  Hydrophilic surface: 153.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01958227
IBS-ZINC06624222