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MMsINC code: MMs00967541

Type: Ionized
Formula: C₁₈H₁₃Cl₂N₂O₃-

SMILES:

Clc1ccc(N(C(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C)cc1

InChI:

InChI=1/C18H14Cl2N2O3/c1-22(12-5-2-10(19)3-6-12)16(23)9-14-13-8-11(20)4-7-15(13)21-17(14)18(24)25/h2-8,21H,9H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5919 kcal/mol

Physical Properties
Molecular Weight: 376.219 g/mol	logS: -5.4516	SlogP: 3.04367	Reactive groups: 0

Topological Properties
Globularity: 0.127825	Sterimol/B1: 2.3053	Sterimol/B2: 3.9417	Sterimol/B3: 5.97168
Sterimol/B4: 6.45126	Sterimol/L: 16.5797

Surface and Volume Properties
Accessible surface: 578.651	Positive charged surface: 250.481	Negative charged surface: 324.503	Volume: 322.625
Hydrophobic surface: 462.904	Hydrophilic surface: 115.747

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

MMs00967540
CHEMDIV-ZINC04920452