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MMsINC code: MMs02838193

Type: Ionized
Formula: C₁₉H₁₂ClN₂O₆-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.304 kcal/mol

Physical Properties
Molecular Weight: 399.766 g/mol	logS: -5.62171	SlogP: 1.3813	Reactive groups: 1

Topological Properties
Globularity: 0.0169875	Sterimol/B1: 3.2384	Sterimol/B2: 3.25142	Sterimol/B3: 4.70803
Sterimol/B4: 6.34008	Sterimol/L: 20.1219

Surface and Volume Properties
Accessible surface: 616.575	Positive charged surface: 301.214	Negative charged surface: 315.361	Volume: 334.75
Hydrophobic surface: 421.359	Hydrophilic surface: 195.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02838192
PUBCHEM-ZINC01989590