MMsINC Database Search


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MMsINC code: MMs01534624

Type: Neutral
Formula: C₉H₁₁F₂NO₂

SMILES:

FC(F)Oc1ccc(cc1OC)CN

InChI:

InChI=1/C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8282 kcal/mol

Physical Properties
Molecular Weight: 203.188 g/mol	logS: -1.23443	SlogP: 2.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0713008	Sterimol/B1: 2.46119	Sterimol/B2: 2.62825	Sterimol/B3: 2.82366
Sterimol/B4: 7.42865	Sterimol/L: 11.7907

Surface and Volume Properties
Accessible surface: 395.414	Positive charged surface: 271.345	Negative charged surface: 124.069	Volume: 178.5
Hydrophobic surface: 225.903	Hydrophilic surface: 169.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01534625
ENAMINE-ZINC04206993