MMsINC Database Search


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MMsINC code: MMs01680077

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H21NO4/c1-25-19-12-13-21(26-2)20(14-19)23-22(24)17-8-10-18(11-9-17)27-15-16-6-4-3-5-7-16/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)=123.91 kcal/mol

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

Topological Properties
Globularity: 0.0223629	Sterimol/B1: 2.50888	Sterimol/B2: 3.30537	Sterimol/B3: 3.60301
Sterimol/B4: 8.39741	Sterimol/L: 21.1622

Surface and Volume Properties
Accessible surface: 666.51	Positive charged surface: 436.647	Negative charged surface: 229.863	Volume: 353.125
Hydrophobic surface: 608.368	Hydrophilic surface: 58.142

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.