MMsINC Database Search


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MMsINC code: MMs02687977

Type: Neutral
Formula: C₁₂H₆Cl₂F₃NO

SMILES:

Clc1cc(Oc2ncc(cc2)C(F)(F)F)ccc1Cl

InChI:

InChI=1/C12H6Cl2F3NO/c13-9-3-2-8(5-10(9)14)19-11-4-1-7(6-18-11)12(15,16)17/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9688 kcal/mol

Physical Properties
Molecular Weight: 308.086 g/mol	logS: -4.74584	SlogP: 5.511	Reactive groups: 0

Topological Properties
Globularity: 0.0969762	Sterimol/B1: 2.32177	Sterimol/B2: 3.51466	Sterimol/B3: 4.35277
Sterimol/B4: 5.52571	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 467.752	Positive charged surface: 156.882	Negative charged surface: 310.869	Volume: 228
Hydrophobic surface: 356.461	Hydrophilic surface: 111.291

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.