MMsINC Database Search


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MMsINC code: MMs01447598

Type: Neutral
Formula: C₁₇H₁₇F₂NO

SMILES:

Fc1cccc(F)c1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H17F2NO/c1-12(10-11-13-6-3-2-4-7-13)20-17(21)16-14(18)8-5-9-15(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9721 kcal/mol

Physical Properties
Molecular Weight: 289.325 g/mol	logS: -4.47932	SlogP: 3.71587	Reactive groups: 0

Topological Properties
Globularity: 0.0776383	Sterimol/B1: 2.21077	Sterimol/B2: 2.78958	Sterimol/B3: 4.02141
Sterimol/B4: 7.77718	Sterimol/L: 15.4324

Surface and Volume Properties
Accessible surface: 540.418	Positive charged surface: 290.359	Negative charged surface: 250.059	Volume: 279.375
Hydrophobic surface: 485.891	Hydrophilic surface: 54.527

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.