MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00667688

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₆

SMILES:

Clc1cc(ccc1OCc1ccc(cc1)C(O)=O)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C19H13ClN2O6/c20-14-8-11(7-13-16(23)21-19(27)22-17(13)24)3-6-15(14)28-9-10-1-4-12(5-2-10)18(25)26/h1-8H,9H2,(H,25,26)(H2,21,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1156 kcal/mol

Physical Properties
Molecular Weight: 400.774 g/mol	logS: -5.33307	SlogP: 2.633	Reactive groups: 0

Topological Properties
Globularity: 0.0333633	Sterimol/B1: 2.20363	Sterimol/B2: 4.22629	Sterimol/B3: 5.22221
Sterimol/B4: 5.39838	Sterimol/L: 19.8995

Surface and Volume Properties
Accessible surface: 624.447	Positive charged surface: 316.271	Negative charged surface: 308.176	Volume: 332.5
Hydrophobic surface: 343.058	Hydrophilic surface: 281.389

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00667689
CHEMBRIDGE-ZINC01132948