MMsINC Database Search


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MMsINC code: MMs03844786

Type: Neutral
Formula: C₁₉H₂₀F₃NO₄

SMILES:

FC(F)(F)c1cc(Oc2ccc(OC(C(OCCCC)=O)C)cc2)ncc1

InChI:

InChI=1/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-5-7-16(8-6-15)27-17-12-14(9-10-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0306 kcal/mol

Physical Properties
Molecular Weight: 383.366 g/mol	logS: -5.10722	SlogP: 5.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0320274	Sterimol/B1: 2.82936	Sterimol/B2: 3.08823	Sterimol/B3: 4.06395
Sterimol/B4: 6.3658	Sterimol/L: 21.6633

Surface and Volume Properties
Accessible surface: 672.642	Positive charged surface: 392.926	Negative charged surface: 279.716	Volume: 338.375
Hydrophobic surface: 475.892	Hydrophilic surface: 196.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.