MMsINC Database Search


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MMsINC code: MMs01442313

Type: Neutral
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1cc(NC(=O)COC(=O)c2c3c(ccc2)cccc3)c(cc1)C

InChI:

InChI=1/C20H16FNO3/c1-13-9-10-15(21)11-18(13)22-19(23)12-25-20(24)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.96 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -6.09637	SlogP: 4.08282	Reactive groups: 0

Topological Properties
Globularity: 0.0123282	Sterimol/B1: 2.21119	Sterimol/B2: 2.49579	Sterimol/B3: 3.43471
Sterimol/B4: 7.10073	Sterimol/L: 18.395

Surface and Volume Properties
Accessible surface: 594.004	Positive charged surface: 319.487	Negative charged surface: 263.126	Volume: 311.75
Hydrophobic surface: 529.331	Hydrophilic surface: 64.673

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.