MMsINC Database Search


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MMsINC code: MMs01749585

Type: Neutral
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C1N(CC=C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H16FNO3/c1-2-11-22-17(14-9-6-10-15(21)12-14)16(19(24)20(22)25)18(23)13-7-4-3-5-8-13/h2-10,12,16-17H,1,11H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1956 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -4.55215	SlogP: 3.0587	Reactive groups: 0

Topological Properties
Globularity: 0.160851	Sterimol/B1: 2.33143	Sterimol/B2: 3.35259	Sterimol/B3: 4.67305
Sterimol/B4: 9.72326	Sterimol/L: 14.4702

Surface and Volume Properties
Accessible surface: 569.893	Positive charged surface: 275.619	Negative charged surface: 294.274	Volume: 314.75
Hydrophobic surface: 425.195	Hydrophilic surface: 144.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01749587
IBS-ZINC00536326