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MMsINC code: MMs00793862

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C16H13Cl2NO4/c1-9(23-14-7-6-10(17)8-12(14)18)15(20)19-13-5-3-2-4-11(13)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1827 kcal/mol

Physical Properties
Molecular Weight: 353.181 g/mol	logS: -5.45733	SlogP: 2.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0923348	Sterimol/B1: 2.421	Sterimol/B2: 3.46116	Sterimol/B3: 6.30953
Sterimol/B4: 6.46407	Sterimol/L: 16.7925

Surface and Volume Properties
Accessible surface: 557.715	Positive charged surface: 222.132	Negative charged surface: 335.583	Volume: 297.625
Hydrophobic surface: 437.599	Hydrophilic surface: 120.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00793861
CHEMBRIDGE-ZINC04825388