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MMsINC code: MMs00794421

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄-

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(Cl)cc1C(=O)[O-]

InChI:

InChI=1/C16H13Cl2NO4/c1-2-23-14-6-3-9(7-12(14)18)15(20)19-13-5-4-10(17)8-11(13)16(21)22/h3-8H,2H2,1H3,(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)=47.2189 kcal/mol

Physical Properties
Molecular Weight: 353.181 g/mol	logS: -5.43089	SlogP: 3.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0112994	Sterimol/B1: 2.6563	Sterimol/B2: 3.11657	Sterimol/B3: 4.37027
Sterimol/B4: 4.73175	Sterimol/L: 19.0607

Surface and Volume Properties
Accessible surface: 570.647	Positive charged surface: 251.322	Negative charged surface: 319.324	Volume: 297.875
Hydrophobic surface: 440.998	Hydrophilic surface: 129.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00794420
CHEMBRIDGE-ZINC04828547