MMsINC Database Search


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MMsINC code: MMs00135041

Type: Neutral
Formula: C₁₃H₁₅F₂NO

SMILES:

Fc1cccc(F)c1C(=O)N1CCCCC1C

InChI:

InChI=1/C13H15F2NO/c1-9-5-2-3-8-16(9)13(17)12-10(14)6-4-7-11(12)15/h4,6-7,9H,2-3,5,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6417 kcal/mol

Physical Properties
Molecular Weight: 239.265 g/mol	logS: -3.09634	SlogP: 2.9794	Reactive groups: 0

Topological Properties
Globularity: 0.173434	Sterimol/B1: 2.2211	Sterimol/B2: 3.52044	Sterimol/B3: 4.00308
Sterimol/B4: 6.67053	Sterimol/L: 12.239

Surface and Volume Properties
Accessible surface: 422.927	Positive charged surface: 259.73	Negative charged surface: 163.197	Volume: 221.25
Hydrophobic surface: 387.674	Hydrophilic surface: 35.253

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

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.