MMsINC Database Search


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MMsINC code: MMs00722369

Type: Neutral
Formula: C₁₂H₅ClF₄O₂

SMILES:

Clc1c(F)c(F)c(Oc2ccc(O)cc2)c(F)c1F

InChI:

InChI=1/C12H5ClF4O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-5(18)2-4-6/h1-4,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6778 kcal/mol

Physical Properties
Molecular Weight: 292.615 g/mol	logS: -4.71985	SlogP: 4.3943	Reactive groups: 0

Topological Properties
Globularity: 0.136778	Sterimol/B1: 3.21102	Sterimol/B2: 3.90823	Sterimol/B3: 3.95127
Sterimol/B4: 4.44118	Sterimol/L: 13.5556

Surface and Volume Properties
Accessible surface: 437.982	Positive charged surface: 161.199	Negative charged surface: 276.783	Volume: 212.125
Hydrophobic surface: 386.262	Hydrophilic surface: 51.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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.