MMsINC Database Search


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MMsINC code: MMs01696964

Type: Neutral
Formula: C₁₃H₇Cl₂F₂NO₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C13H7Cl2F2NO2/c14-8-3-6(4-9(15)12(8)19)13(20)18-7-1-2-10(16)11(17)5-7/h1-5,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.024 kcal/mol

Physical Properties
Molecular Weight: 318.106 g/mol	logS: -5.05146	SlogP: 4.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0174073	Sterimol/B1: 2.42941	Sterimol/B2: 3.03395	Sterimol/B3: 3.49027
Sterimol/B4: 5.75233	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 485.035	Positive charged surface: 173.035	Negative charged surface: 312	Volume: 242.75
Hydrophobic surface: 408.401	Hydrophilic surface: 76.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.