MMsINC Database Search


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MMsINC code: MMs01356099

Type: Neutral
Formula: C₁₉H₁₉F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C19H19F2NO3/c1-3-12(2)13-4-7-15(8-5-13)22-18(23)11-25-19(24)16-9-6-14(20)10-17(16)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)=78.9286 kcal/mol

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

Topological Properties
Globularity: 0.0224043	Sterimol/B1: 2.37846	Sterimol/B2: 4.0679	Sterimol/B3: 4.26154
Sterimol/B4: 4.79474	Sterimol/L: 20.4162

Surface and Volume Properties
Accessible surface: 617.258	Positive charged surface: 359.555	Negative charged surface: 257.704	Volume: 320.25
Hydrophobic surface: 493.946	Hydrophilic surface: 123.312

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.