MMsINC Database Search


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MMsINC code: MMs01442548

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

Oc1c2c(ccc1C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O)cccc2

InChI:

InChI=1/C22H19NO5/c1-13(24)15-7-10-17(11-8-15)23-21(26)14(2)28-22(27)19-12-9-16-5-3-4-6-18(16)20(19)25/h3-12,14,25H,1-2H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.191 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.91845	SlogP: 3.932	Reactive groups: 0

Topological Properties
Globularity: 0.0273883	Sterimol/B1: 2.15208	Sterimol/B2: 2.50111	Sterimol/B3: 4.34437
Sterimol/B4: 7.83355	Sterimol/L: 20.5263

Surface and Volume Properties
Accessible surface: 653.021	Positive charged surface: 363.466	Negative charged surface: 279.669	Volume: 353.5
Hydrophobic surface: 491.978	Hydrophilic surface: 161.043

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

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Ions/Tautomers related molecules: no related molecules available.