MMsINC Database Search


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MMsINC code: MMs00083166

Type: Neutral
Formula: C₁₆H₁₃F₂NO

SMILES:

Fc1cc(F)ccc1C(=O)N1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0301 kcal/mol

Physical Properties
Molecular Weight: 273.282 g/mol	logS: -4.22448	SlogP: 3.55777	Reactive groups: 0

Topological Properties
Globularity: 0.0750258	Sterimol/B1: 3.07032	Sterimol/B2: 3.47301	Sterimol/B3: 3.52324
Sterimol/B4: 5.79853	Sterimol/L: 14.4093

Surface and Volume Properties
Accessible surface: 460.485	Positive charged surface: 250.109	Negative charged surface: 210.376	Volume: 246.875
Hydrophobic surface: 439.652	Hydrophilic surface: 20.833

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

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.