MMsINC Database Search


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MMsINC code: MMs01417633

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃

SMILES:

Fc1cccc(F)c1C(OC(C(=O)Nc1c(cc(cc1C)C)C)C)=O

InChI:

InChI=1/C19H19F2NO3/c1-10-8-11(2)17(12(3)9-10)22-18(23)13(4)25-19(24)16-14(20)6-5-7-15(16)21/h5-9,13H,1-4H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2263 kcal/mol

Physical Properties
Molecular Weight: 347.361 g/mol	logS: -5.47507	SlogP: 4.07406	Reactive groups: 0

Topological Properties
Globularity: 0.049649	Sterimol/B1: 2.42259	Sterimol/B2: 2.91398	Sterimol/B3: 4.47898
Sterimol/B4: 6.22642	Sterimol/L: 17.579

Surface and Volume Properties
Accessible surface: 599.685	Positive charged surface: 323.671	Negative charged surface: 276.014	Volume: 319.875
Hydrophobic surface: 522.885	Hydrophilic surface: 76.8

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.