MMsINC Database Search


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MMsINC code: MMs00158558

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CC(O)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO5/c1-13-7-9-15(10-8-13)20(25)18-19(16-5-4-6-17(11-16)28-3)23(12-14(2)24)22(27)21(18)26/h4-11,14,19,24,26H,12H2,1-3H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5576 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.51157	SlogP: 3.05822	Reactive groups: 1

Topological Properties
Globularity: 0.284705	Sterimol/B1: 2.70408	Sterimol/B2: 4.39713	Sterimol/B3: 6.97126
Sterimol/B4: 8.31363	Sterimol/L: 14.5917

Surface and Volume Properties
Accessible surface: 650.022	Positive charged surface: 416.403	Negative charged surface: 233.619	Volume: 363.875
Hydrophobic surface: 478.75	Hydrophilic surface: 171.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00158560
ASINEX-ZINC00778906