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MMsINC code: MMs00967630

Type: Ionized
Formula: C₁₈H₁₂Cl₂FN₂O₃-

SMILES:

Clc1cc(F)ccc1CNC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-]

InChI:

InChI=1/C18H13Cl2FN2O3/c19-10-2-4-15-12(5-10)13(17(23-15)18(25)26)7-16(24)22-8-9-1-3-11(21)6-14(9)20/h1-6,23H,7-8H2,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7947 kcal/mol

Physical Properties
Molecular Weight: 394.209 g/mol	logS: -5.79661	SlogP: 3.10257	Reactive groups: 0

Topological Properties
Globularity: 0.0445303	Sterimol/B1: 3.06859	Sterimol/B2: 3.81223	Sterimol/B3: 3.87276
Sterimol/B4: 7.14368	Sterimol/L: 16.9773

Surface and Volume Properties
Accessible surface: 578.736	Positive charged surface: 237.19	Negative charged surface: 336.736	Volume: 322.875
Hydrophobic surface: 455.932	Hydrophilic surface: 122.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967629
CHEMDIV-ZINC04920663