MMsINC Database Search


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MMsINC code: MMs01625465

Type: Neutral
Formula: C₁₆H₁₃F₂NO

SMILES:

FC1(F)C(N(Cc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H13F2NO/c17-16(18)14(13-9-5-2-6-10-13)19(15(16)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0171 kcal/mol

Physical Properties
Molecular Weight: 273.282 g/mol	logS: -4.0451	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.241417	Sterimol/B1: 3.44956	Sterimol/B2: 3.94477	Sterimol/B3: 3.97943
Sterimol/B4: 6.63713	Sterimol/L: 10.6166

Surface and Volume Properties
Accessible surface: 445.867	Positive charged surface: 217.577	Negative charged surface: 214.469	Volume: 250.125
Hydrophobic surface: 329.878	Hydrophilic surface: 115.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.