MMsINC Database Search


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MMsINC code: MMs00627030

Type: Neutral
Formula: C₁₂H₇ClF₃NO

SMILES:

Clc1ccccc1Oc1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C12H7ClF3NO/c13-9-3-1-2-4-10(9)18-11-6-5-8(7-17-11)12(14,15)16/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7632 kcal/mol

Physical Properties
Molecular Weight: 273.641 g/mol	logS: -4.01155	SlogP: 4.8576	Reactive groups: 0

Topological Properties
Globularity: 0.118021	Sterimol/B1: 2.41007	Sterimol/B2: 3.48316	Sterimol/B3: 4.48822
Sterimol/B4: 5.90314	Sterimol/L: 13.1703

Surface and Volume Properties
Accessible surface: 436.316	Positive charged surface: 171.466	Negative charged surface: 264.85	Volume: 214.625
Hydrophobic surface: 327.958	Hydrophilic surface: 108.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.