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MMsINC code: MMs02362815

Type: Ionized
Formula: C₁₅H₉ClF₃N₂O₃-

SMILES:

Clc1ccc(cc1NC(=O)Nc1ccc(cc1)C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O3/c16-11-6-3-9(15(17,18)19)7-12(11)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h1-7H,(H,22,23)(H2,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0767 kcal/mol

Physical Properties
Molecular Weight: 357.695 g/mol	logS: -5.27274	SlogP: 3.6778	Reactive groups: 0

Topological Properties
Globularity: 0.00398258	Sterimol/B1: 2.26354	Sterimol/B2: 2.71807	Sterimol/B3: 3.17357
Sterimol/B4: 6.90254	Sterimol/L: 17.1725

Surface and Volume Properties
Accessible surface: 540.247	Positive charged surface: 181.075	Negative charged surface: 359.171	Volume: 280.875
Hydrophobic surface: 299.922	Hydrophilic surface: 240.325

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

search links for this molecule:

Parent related molecule:

MMs02362814
NCID-ZINC01752621