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MMsINC code: MMs01062035

Type: Ionized
Formula: C₁₇H₈ClN₂O₄-

SMILES:

Clc1cc2C=C(c3[nH]c4cc(ccc4n3)C(=O)[O-])C(Oc2cc1)=O

InChI:

InChI=1/C17H9ClN2O4/c18-10-2-4-14-9(5-10)6-11(17(23)24-14)15-19-12-3-1-8(16(21)22)7-13(12)20-15/h1-7H,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1834 kcal/mol

Physical Properties
Molecular Weight: 339.714 g/mol	logS: -5.76415	SlogP: 2.0394	Reactive groups: 0

Topological Properties
Globularity: 1.2813e-08	Sterimol/B1: 2.09748	Sterimol/B2: 2.09768	Sterimol/B3: 3.08243
Sterimol/B4: 5.76089	Sterimol/L: 17.9545

Surface and Volume Properties
Accessible surface: 528.029	Positive charged surface: 217.471	Negative charged surface: 310.557	Volume: 280.5
Hydrophobic surface: 353.821	Hydrophilic surface: 174.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01062034
CHEMDIV-ZINC06917834