MMsINC Database Search


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MMsINC code: MMs01648406

Type: Neutral
Formula: C₁₃H₁₄F₃NO

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C1CCCCC1

InChI:

InChI=1/C13H14F3NO/c14-9-6-7-10(12(16)11(9)15)17-13(18)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0738 kcal/mol

Physical Properties
Molecular Weight: 257.255 g/mol	logS: -4.32643	SlogP: 3.6227	Reactive groups: 0

Topological Properties
Globularity: 0.065271	Sterimol/B1: 2.68256	Sterimol/B2: 2.80745	Sterimol/B3: 3.51887
Sterimol/B4: 4.82473	Sterimol/L: 14.4455

Surface and Volume Properties
Accessible surface: 451.545	Positive charged surface: 268.291	Negative charged surface: 183.254	Volume: 222.625
Hydrophobic surface: 421.529	Hydrophilic surface: 30.016

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.