MMsINC Database Search


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MMsINC code: MMs01699719

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1cc(OC)cc(OC)c1)c1ccccc1

InChI:

InChI=1/C22H21NO4/c1-25-20-12-18(13-21(14-20)26-2)23-22(24)17-10-8-16(9-11-17)15-27-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.293 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.27391	SlogP: 4.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0205443	Sterimol/B1: 2.50891	Sterimol/B2: 3.29526	Sterimol/B3: 3.33313
Sterimol/B4: 7.07231	Sterimol/L: 21.3981

Surface and Volume Properties
Accessible surface: 672.709	Positive charged surface: 434.976	Negative charged surface: 237.733	Volume: 356.375
Hydrophobic surface: 603.023	Hydrophilic surface: 69.686

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.