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MMsINC code: MMs00483325

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2686 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.71958	SlogP: 3.43797	Reactive groups: 0

Topological Properties
Globularity: 0.0631241	Sterimol/B1: 2.56588	Sterimol/B2: 4.02913	Sterimol/B3: 4.80829
Sterimol/B4: 7.52247	Sterimol/L: 17.5742

Surface and Volume Properties
Accessible surface: 651.451	Positive charged surface: 380.276	Negative charged surface: 271.175	Volume: 353.375
Hydrophobic surface: 451.875	Hydrophilic surface: 199.576

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00483326
BACHEM-ZINC02517123