MMsINC Database Search


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MMsINC code: MMs01657802

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅

SMILES:

Fc1cc(OC)ccc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C20H21FN2O5/c1-13-4-6-14(7-5-13)22-18(24)11-23(2)19(25)12-28-20(26)16-9-8-15(27-3)10-17(16)21/h4-10H,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.308 kcal/mol

Physical Properties
Molecular Weight: 388.395 g/mol	logS: -4.6489	SlogP: 2.39662	Reactive groups: 0

Topological Properties
Globularity: 0.0350883	Sterimol/B1: 2.21137	Sterimol/B2: 2.5883	Sterimol/B3: 4.4454
Sterimol/B4: 9.25233	Sterimol/L: 20.9791

Surface and Volume Properties
Accessible surface: 682.071	Positive charged surface: 449.157	Negative charged surface: 232.913	Volume: 359.625
Hydrophobic surface: 562.51	Hydrophilic surface: 119.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.