MMsINC Database Search


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MMsINC code: MMs00360340

Type: Neutral
Formula: C₁₃H₁₅F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)C1CCCCC1

InChI:

InChI=1/C13H15F2NO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0421 kcal/mol

Physical Properties
Molecular Weight: 239.265 g/mol	logS: -4.03145	SlogP: 3.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0654063	Sterimol/B1: 2.44787	Sterimol/B2: 2.49685	Sterimol/B3: 3.69946
Sterimol/B4: 5.16432	Sterimol/L: 14.4489

Surface and Volume Properties
Accessible surface: 444.574	Positive charged surface: 276.176	Negative charged surface: 168.398	Volume: 220.625
Hydrophobic surface: 414.157	Hydrophilic surface: 30.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.