MMsINC Database Search


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MMsINC code: MMs01411435

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H22FNO3/c1-13(2)15-4-6-17(7-5-15)20(24)25-12-19(23)22-14(3)16-8-10-18(21)11-9-16/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3648 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -5.83363	SlogP: 4.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0373612	Sterimol/B1: 2.35015	Sterimol/B2: 2.77695	Sterimol/B3: 5.43218
Sterimol/B4: 5.57054	Sterimol/L: 20.4253

Surface and Volume Properties
Accessible surface: 637.413	Positive charged surface: 376.677	Negative charged surface: 260.736	Volume: 336.625
Hydrophobic surface: 503.854	Hydrophilic surface: 133.559

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