MMsINC Database Search


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MMsINC code: MMs02878736

Type: Neutral
Formula: C₁₅H₉ClF₆N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1cc(ccc1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C15H9ClF6N2O/c16-11-5-4-9(15(20,21)22)7-12(11)24-13(25)23-10-3-1-2-8(6-10)14(17,18)19/h1-7H,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0528 kcal/mol

Physical Properties
Molecular Weight: 382.691 g/mol	logS: -6.09944	SlogP: 6.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0265377	Sterimol/B1: 2.32296	Sterimol/B2: 3.67258	Sterimol/B3: 4.3479
Sterimol/B4: 5.75889	Sterimol/L: 14.4004

Surface and Volume Properties
Accessible surface: 546.441	Positive charged surface: 166.003	Negative charged surface: 380.438	Volume: 279.25
Hydrophobic surface: 286.566	Hydrophilic surface: 259.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.