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


IBS-ZINC02157252

 MMsINC code: MMs01797018
Type: Ionized
Formula: C24H20NO6-
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O
InChI:   InChI=1/C24H21NO6/c1-13-12-30-19-11-20-18(10-17(13)19)14(2)16(24(29)31-20)8-9-21(26)25-22(23(27)28)15-6-4-3-5-7-15/h3-7,10-12,22H,8-9H2,1-2H3,(H,25,26)(H,27,28)/p-1/t22-/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)=82.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.425 g/mol  logS: -6.67739  SlogP: 2.91682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447043  Sterimol/B1: 3.50984  Sterimol/B2: 3.76529  Sterimol/B3: 3.92305
  Sterimol/B4: 6.66074  Sterimol/L: 20.1283 
 
 Surface and Volume Properties
  Accessible surface: 695.215  Positive charged surface: 364.822  Negative charged surface: 324.966  Volume: 386.875
  Hydrophobic surface: 507.63  Hydrophilic surface: 187.585
 
 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:


MMs01797017
IBS-ZINC02157252