MMsINC Database Search


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MMsINC code: MMs00168127

Type: Neutral
Formula: C₁₆H₁₃F₂NO

SMILES:

Fc1cc(F)ccc1C(=O)N1CCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8232 kcal/mol

Physical Properties
Molecular Weight: 273.282 g/mol	logS: -3.96675	SlogP: 3.42967	Reactive groups: 0

Topological Properties
Globularity: 0.119381	Sterimol/B1: 2.91548	Sterimol/B2: 3.47962	Sterimol/B3: 4.09502
Sterimol/B4: 6.07113	Sterimol/L: 13.4602

Surface and Volume Properties
Accessible surface: 471.933	Positive charged surface: 252.697	Negative charged surface: 219.236	Volume: 248.25
Hydrophobic surface: 440.592	Hydrophilic surface: 31.341

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.