MMsINC Database Search


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MMsINC code: MMs02096238

Type: Neutral
Formula: C₁₂H₇ClF₃NO

SMILES:

Clc1cc(cnc1Oc1ccccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9079 kcal/mol

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

Topological Properties
Globularity: 0.0940872	Sterimol/B1: 2.72559	Sterimol/B2: 3.32292	Sterimol/B3: 3.57491
Sterimol/B4: 6.15363	Sterimol/L: 13.1587

Surface and Volume Properties
Accessible surface: 446.711	Positive charged surface: 177.617	Negative charged surface: 269.094	Volume: 215.75
Hydrophobic surface: 335.729	Hydrophilic surface: 110.982

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.