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MMsINC code: MMs02838192

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.701 kcal/mol

Physical Properties
Molecular Weight: 400.774 g/mol	logS: -5.36126	SlogP: 2.716	Reactive groups: 1

Topological Properties
Globularity: 0.0331155	Sterimol/B1: 3.06396	Sterimol/B2: 3.77451	Sterimol/B3: 4.55985
Sterimol/B4: 6.23745	Sterimol/L: 20.4561

Surface and Volume Properties
Accessible surface: 627.137	Positive charged surface: 328.249	Negative charged surface: 298.888	Volume: 331.375
Hydrophobic surface: 417.159	Hydrophilic surface: 209.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02838193
PUBCHEM-ZINC01989590