MMsINC Database Search


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MMsINC code: MMs01043538

Type: Neutral
Formula: C₁₇H₁₅F₂NO

SMILES:

Fc1c(cccc1F)C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H15F2NO/c1-9-6-7-12-13(8-15(21)20-17(12)10(9)2)11-4-3-5-14(18)16(11)19/h3-7,13H,8H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7899 kcal/mol

Physical Properties
Molecular Weight: 287.309 g/mol	logS: -4.51957	SlogP: 4.05574	Reactive groups: 0

Topological Properties
Globularity: 0.222167	Sterimol/B1: 3.26524	Sterimol/B2: 3.48007	Sterimol/B3: 5.14298
Sterimol/B4: 6.28945	Sterimol/L: 12.9715

Surface and Volume Properties
Accessible surface: 484.18	Positive charged surface: 252.397	Negative charged surface: 231.783	Volume: 261.25
Hydrophobic surface: 431.311	Hydrophilic surface: 52.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.