MMsINC Database Search


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MMsINC code: MMs00456442

Type: Neutral
Formula: C₂₀H₂₀FNO₄

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C20H20FNO4/c1-13(2)18(22-19(24)15-8-10-16(21)11-9-15)20(25)26-12-17(23)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.642 kcal/mol

Physical Properties
Molecular Weight: 357.381 g/mol	logS: -5.06416	SlogP: 3.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0240671	Sterimol/B1: 2.29312	Sterimol/B2: 2.72075	Sterimol/B3: 3.56313
Sterimol/B4: 7.65557	Sterimol/L: 19.4777

Surface and Volume Properties
Accessible surface: 618.798	Positive charged surface: 338.673	Negative charged surface: 280.126	Volume: 335.75
Hydrophobic surface: 501.107	Hydrophilic surface: 117.691

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

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Ions/Tautomers related molecules: no related molecules available.