MMsINC Database Search


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MMsINC code: MMs01455464

Type: Neutral
Formula: C₁₇H₁₅F₂NO

SMILES:

Fc1cc(cc(F)c1)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C17H15F2NO/c18-13-8-12(9-14(19)10-13)17(21)20-16-7-3-5-11-4-1-2-6-15(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9063 kcal/mol

Physical Properties
Molecular Weight: 287.309 g/mol	logS: -4.78973	SlogP: 3.86767	Reactive groups: 0

Topological Properties
Globularity: 0.0933677	Sterimol/B1: 2.45283	Sterimol/B2: 3.32316	Sterimol/B3: 4.24906
Sterimol/B4: 7.19055	Sterimol/L: 14.1395

Surface and Volume Properties
Accessible surface: 498.641	Positive charged surface: 263.375	Negative charged surface: 235.266	Volume: 263.75
Hydrophobic surface: 469.502	Hydrophilic surface: 29.139

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.