MMsINC Database Search


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MMsINC code: MMs03276219

Type: Neutral
Formula: C₁₂H₁₅F₂NO

SMILES:

Fc1cc(NC(=O)CCCCC)ccc1F

InChI:

InChI=1/C12H15F2NO/c1-2-3-4-5-12(16)15-9-6-7-10(13)11(14)8-9/h6-8H,2-5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9901 kcal/mol

Physical Properties
Molecular Weight: 227.254 g/mol	logS: -3.93172	SlogP: 3.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0247409	Sterimol/B1: 2.68113	Sterimol/B2: 2.99292	Sterimol/B3: 3.81473
Sterimol/B4: 3.97653	Sterimol/L: 16.1352

Surface and Volume Properties
Accessible surface: 454.984	Positive charged surface: 283.581	Negative charged surface: 171.403	Volume: 214.25
Hydrophobic surface: 390.348	Hydrophilic surface: 64.636

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.