MMsINC Database Search


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MMsINC code: MMs00650603

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC(=O)c1ccc(OC)cc1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H19NO4/c1-26-19-11-7-16(8-12-19)21(24)15-27-20-13-9-18(10-14-20)23-22(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.265 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.55488	SlogP: 4.2092	Reactive groups: 0

Topological Properties
Globularity: 0.00827681	Sterimol/B1: 2.02051	Sterimol/B2: 2.51286	Sterimol/B3: 3.04844
Sterimol/B4: 8.35738	Sterimol/L: 21.2616

Surface and Volume Properties
Accessible surface: 659.772	Positive charged surface: 383.27	Negative charged surface: 276.502	Volume: 348
Hydrophobic surface: 567.344	Hydrophilic surface: 92.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.