MMsINC Database Search


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MMsINC code: MMs01355953

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C)ccc1C

InChI:

InChI=1/C20H22FNO3/c1-13-5-10-16(11-17(13)21)22-18(23)12-25-19(24)14-6-8-15(9-7-14)20(2,3)4/h5-11H,12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9105 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -6.23807	SlogP: 4.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0217474	Sterimol/B1: 2.51232	Sterimol/B2: 3.55645	Sterimol/B3: 3.65252
Sterimol/B4: 6.91287	Sterimol/L: 19.6382

Surface and Volume Properties
Accessible surface: 633.684	Positive charged surface: 382.695	Negative charged surface: 250.989	Volume: 334.75
Hydrophobic surface: 498.153	Hydrophilic surface: 135.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.