MMsINC Database Search


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MMsINC code: MMs01376558

Type: Neutral
Formula: C₁₆H₉ClF₃NO

SMILES:

Clc1cc(cnc1Oc1c2c(ccc1)cccc2)C(F)(F)F

InChI:

InChI=1/C16H9ClF3NO/c17-13-8-11(16(18,19)20)9-21-15(13)22-14-7-3-5-10-4-1-2-6-12(10)14/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2568 kcal/mol

Physical Properties
Molecular Weight: 323.701 g/mol	logS: -5.88943	SlogP: 6.0108	Reactive groups: 0

Topological Properties
Globularity: 0.152049	Sterimol/B1: 2.65269	Sterimol/B2: 3.73981	Sterimol/B3: 5.63903
Sterimol/B4: 7.20622	Sterimol/L: 13.5216

Surface and Volume Properties
Accessible surface: 505.571	Positive charged surface: 197.345	Negative charged surface: 301.001	Volume: 262.75
Hydrophobic surface: 396.276	Hydrophilic surface: 109.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.