MMsINC Database Search


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MMsINC code: MMs01358026

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C19H19F2NO3/c1-3-12(2)13-7-9-14(10-8-13)22-17(23)11-25-19(24)18-15(20)5-4-6-16(18)21/h4-10,12H,3,11H2,1-2H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.058 kcal/mol

Physical Properties
Molecular Weight: 347.361 g/mol	logS: -6.37258	SlogP: 4.2738	Reactive groups: 0

Topological Properties
Globularity: 0.042515	Sterimol/B1: 2.94225	Sterimol/B2: 3.19098	Sterimol/B3: 4.52842
Sterimol/B4: 5.11943	Sterimol/L: 19.9625

Surface and Volume Properties
Accessible surface: 626.246	Positive charged surface: 354.133	Negative charged surface: 272.113	Volume: 322.75
Hydrophobic surface: 502.605	Hydrophilic surface: 123.641

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