MMsINC Database Search


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MMsINC code: MMs03421621

Type: Neutral
Formula: C₁₂H₁₅F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)CCCCC

InChI:

InChI=1/C12H15F2NO/c1-2-3-4-5-12(16)15-11-7-6-9(13)8-10(11)14/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)=32.7241 kcal/mol

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

Topological Properties
Globularity: 0.0244466	Sterimol/B1: 2.67904	Sterimol/B2: 2.97785	Sterimol/B3: 3.96799
Sterimol/B4: 4.09868	Sterimol/L: 16.1375

Surface and Volume Properties
Accessible surface: 455.591	Positive charged surface: 284.538	Negative charged surface: 171.053	Volume: 214.75
Hydrophobic surface: 392.329	Hydrophilic surface: 63.262

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.