MMsINC Database Search


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MMsINC code: MMs01578645

Type: Neutral
Formula: C₂₀H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)C(Oc1ccc(cc1)C(OCC)=O)C)C

InChI:

InChI=1/C20H22FNO4/c1-4-25-20(24)16-7-11-18(12-8-16)26-14(3)19(23)22-13(2)15-5-9-17(21)10-6-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.874 kcal/mol

Physical Properties
Molecular Weight: 359.397 g/mol	logS: -5.03407	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0494262	Sterimol/B1: 3.03389	Sterimol/B2: 4.62773	Sterimol/B3: 4.6783
Sterimol/B4: 4.91973	Sterimol/L: 20.8119

Surface and Volume Properties
Accessible surface: 669.275	Positive charged surface: 388.999	Negative charged surface: 280.276	Volume: 345
Hydrophobic surface: 526.465	Hydrophilic surface: 142.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.