MMsINC Database Search


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MMsINC code: MMs02688004

Type: Neutral
Formula: C₁₃H₇F₆NO

SMILES:

FC(F)(F)c1cc(Oc2ncc(cc2)C(F)(F)F)ccc1

InChI:

InChI=1/C13H7F6NO/c14-12(15,16)8-2-1-3-10(6-8)21-11-5-4-9(7-20-11)13(17,18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6096 kcal/mol

Physical Properties
Molecular Weight: 307.193 g/mol	logS: -4.33381	SlogP: 5.5345	Reactive groups: 0

Topological Properties
Globularity: 0.105454	Sterimol/B1: 2.46309	Sterimol/B2: 2.90753	Sterimol/B3: 4.55876
Sterimol/B4: 5.8537	Sterimol/L: 13.3823

Surface and Volume Properties
Accessible surface: 461.276	Positive charged surface: 161.043	Negative charged surface: 300.232	Volume: 227.125
Hydrophobic surface: 248.893	Hydrophilic surface: 212.383

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.