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MMsINC code: MMs00213170

Type: Tautomer
Formula: C₂₂H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-14(24)19-20(16-7-5-4-6-8-16)23(22(26)21(19)25)12-11-15-9-10-17(27-2)18(13-15)28-3/h4-10,13,19-20H,11-12H2,1-3H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.35 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -3.93053	SlogP: 2.69957	Reactive groups: 0

Topological Properties
Globularity: 0.0766904	Sterimol/B1: 3.58247	Sterimol/B2: 4.48556	Sterimol/B3: 5.33549
Sterimol/B4: 5.8238	Sterimol/L: 17.3547

Surface and Volume Properties
Accessible surface: 620.558	Positive charged surface: 419.974	Negative charged surface: 200.584	Volume: 363.125
Hydrophobic surface: 497.066	Hydrophilic surface: 123.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00213169
ASINEX-ZINC00902761