MMsINC Database Search


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MMsINC code: MMs01374990

Type: Neutral
Formula: C₁₅H₁₉F₂NO

SMILES:

Fc1cc(F)ccc1C(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C15H19F2NO/c1-9-4-3-5-14(10(9)2)18-15(19)12-7-6-11(16)8-13(12)17/h6-10,14H,3-5H2,1-2H3,(H,18,19)/t9-,10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7281 kcal/mol

Physical Properties
Molecular Weight: 267.319 g/mol	logS: -4.3091	SlogP: 3.5193	Reactive groups: 0

Topological Properties
Globularity: 0.107969	Sterimol/B1: 2.13185	Sterimol/B2: 4.23357	Sterimol/B3: 4.30147
Sterimol/B4: 4.89866	Sterimol/L: 14.5569

Surface and Volume Properties
Accessible surface: 478.22	Positive charged surface: 285.653	Negative charged surface: 192.567	Volume: 255.125
Hydrophobic surface: 413.601	Hydrophilic surface: 64.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.