MMsINC Database Search


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MMsINC code: MMs00401480

Type: Tautomer
Formula: C₂₀H₁₈FNO₄

SMILES:

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

InChI:

InChI=1/C20H18FNO4/c1-26-11-10-22-17(14-8-5-9-15(21)12-14)16(19(24)20(22)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,24H,10-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5438 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -4.30022	SlogP: 3.1459	Reactive groups: 1

Topological Properties
Globularity: 0.282502	Sterimol/B1: 2.17721	Sterimol/B2: 3.49278	Sterimol/B3: 6.12588
Sterimol/B4: 10.0425	Sterimol/L: 13.8268

Surface and Volume Properties
Accessible surface: 591.85	Positive charged surface: 356.422	Negative charged surface: 235.428	Volume: 331
Hydrophobic surface: 490.564	Hydrophilic surface: 101.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00401479
ASINEX-ZINC04906483