MMsINC Database Search


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MMsINC code: MMs01442391

Type: Neutral
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H16FNO3/c1-13(19(23)22-18-12-5-4-11-17(18)21)25-20(24)16-10-6-8-14-7-2-3-9-15(14)16/h2-13H,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.295 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -6.26311	SlogP: 4.1629	Reactive groups: 0

Topological Properties
Globularity: 0.0438118	Sterimol/B1: 2.2303	Sterimol/B2: 2.81873	Sterimol/B3: 5.36603
Sterimol/B4: 6.78689	Sterimol/L: 18.2038

Surface and Volume Properties
Accessible surface: 587.602	Positive charged surface: 309.169	Negative charged surface: 267.981	Volume: 312.125
Hydrophobic surface: 511.807	Hydrophilic surface: 75.795

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.