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


IBS-ZINC02098978

 MMsINC code: MMs01784449
Type: Ionized
Formula: C20H16NO6-
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H17NO6/c1-11-15(22)8-7-14-13(10-17(24)27-19(11)14)9-16(23)21-18(20(25)26)12-5-3-2-4-6-12/h2-8,10,18,22H,9H2,1H3,(H,21,23)(H,25,26)/p-1/t18-/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)=85.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.349 g/mol  logS: -4.65779  SlogP: 1.09602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581859  Sterimol/B1: 3.24253  Sterimol/B2: 4.16273  Sterimol/B3: 5.26523
  Sterimol/B4: 5.62204  Sterimol/L: 17.1834 
 
 Surface and Volume Properties
  Accessible surface: 602.08  Positive charged surface: 316.393  Negative charged surface: 285.687  Volume: 331.625
  Hydrophobic surface: 397.393  Hydrophilic surface: 204.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01784448
IBS-ZINC02098978