MMsINC Database Search


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MMsINC code: MMs00747044

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₆

SMILES:

Clc1cc(\C=C/2\C(=O)N(c3ccc(cc3)C(O)=O)C(=O)NC\2=O)c(OC)cc1

InChI:

InChI=1/C19H13ClN2O6/c1-28-15-7-4-12(20)8-11(15)9-14-16(23)21-19(27)22(17(14)24)13-5-2-10(3-6-13)18(25)26/h2-9H,1H3,(H,25,26)(H,21,23,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4246 kcal/mol

Physical Properties
Molecular Weight: 400.774 g/mol	logS: -5.28304	SlogP: 2.7132	Reactive groups: 0

Topological Properties
Globularity: 0.047474	Sterimol/B1: 2.5145	Sterimol/B2: 3.43528	Sterimol/B3: 3.51648
Sterimol/B4: 8.61905	Sterimol/L: 18.1491

Surface and Volume Properties
Accessible surface: 612.877	Positive charged surface: 329.797	Negative charged surface: 283.08	Volume: 333.875
Hydrophobic surface: 393.913	Hydrophilic surface: 218.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00747045
CHEMBRIDGE-ZINC02990802