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MMsINC code: MMs00499866

Type: Ionized
Formula: C₁₆H₁₁ClF₂NO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1c(F)cccc1F)CC(=O)[O-]

InChI:

InChI=1/C16H12ClF2NO3/c17-10-6-4-9(5-7-10)13(8-14(21)22)20-16(23)15-11(18)2-1-3-12(15)19/h1-7,13H,8H2,(H,20,23)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1132 kcal/mol

Physical Properties
Molecular Weight: 338.717 g/mol	logS: -4.76137	SlogP: 2.3248	Reactive groups: 0

Topological Properties
Globularity: 0.170262	Sterimol/B1: 3.51202	Sterimol/B2: 4.4797	Sterimol/B3: 4.52388
Sterimol/B4: 7.23208	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 528.942	Positive charged surface: 221.604	Negative charged surface: 307.338	Volume: 279.75
Hydrophobic surface: 417.44	Hydrophilic surface: 111.502

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

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Parent related molecule:

MMs00499865
CHEMBLOCK-ZINC00116182