MMsINC Database Search


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MMsINC code: MMs02951521

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C)c1cc(C(=O)Nc2ccc(O)cc2)c(OC)cc1C(=O)c1ccccc1

InChI:

InChI=1/C22H19NO5/c1-27-19-13-18(22(26)23-15-8-10-16(24)11-9-15)20(28-2)12-17(19)21(25)14-6-4-3-5-7-14/h3-13,24H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.717 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.16649	SlogP: 3.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0610563	Sterimol/B1: 2.33558	Sterimol/B2: 2.54912	Sterimol/B3: 5.83375
Sterimol/B4: 9.3614	Sterimol/L: 19.3426

Surface and Volume Properties
Accessible surface: 650.1	Positive charged surface: 422.189	Negative charged surface: 227.912	Volume: 354.75
Hydrophobic surface: 527.187	Hydrophilic surface: 122.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.