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


IBS-ZINC02113290

 MMsINC code: MMs01788094
Type: Neutral
Formula: C21H19NO7
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(C(O)=O)c2ccc(O)cc2)C1=O
InChI:   InChI=1/C21H19NO7/c1-11-15-8-7-14(28-2)9-17(15)29-21(27)16(11)10-18(24)22-19(20(25)26)12-3-5-13(23)6-4-12/h3-9,19,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t19-/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)=112.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -4.61765  SlogP: 2.521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569876  Sterimol/B1: 2.52077  Sterimol/B2: 3.01809  Sterimol/B3: 5.2954
  Sterimol/B4: 6.3041  Sterimol/L: 21.0528 
 
 Surface and Volume Properties
  Accessible surface: 651.075  Positive charged surface: 393.066  Negative charged surface: 258.008  Volume: 353.875
  Hydrophobic surface: 428.835  Hydrophilic surface: 222.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01788095
IBS-ZINC02113290