MMsINC Database Search


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MMsINC code: MMs01440083

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccccc1C(C)(C)C)=O

InChI:

InChI=1/C19H19F2NO3/c1-19(2,3)14-6-4-5-7-16(14)22-17(23)11-25-18(24)13-9-8-12(20)10-15(13)21/h4-10H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.923 kcal/mol

Physical Properties
Molecular Weight: 347.361 g/mol	logS: -6.05913	SlogP: 4.0578	Reactive groups: 0

Topological Properties
Globularity: 0.0314864	Sterimol/B1: 2.87919	Sterimol/B2: 3.09108	Sterimol/B3: 4.09261
Sterimol/B4: 6.83213	Sterimol/L: 17.5828

Surface and Volume Properties
Accessible surface: 589.507	Positive charged surface: 321.699	Negative charged surface: 267.808	Volume: 318.25
Hydrophobic surface: 476.001	Hydrophilic surface: 113.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.