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MMsINC code: MMs00483759

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9075 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.07315	SlogP: 3.87397	Reactive groups: 0

Topological Properties
Globularity: 0.0954174	Sterimol/B1: 2.96563	Sterimol/B2: 4.0164	Sterimol/B3: 4.3794
Sterimol/B4: 7.87842	Sterimol/L: 15.8488

Surface and Volume Properties
Accessible surface: 627.77	Positive charged surface: 355.533	Negative charged surface: 261.147	Volume: 342
Hydrophobic surface: 459.363	Hydrophilic surface: 168.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00483760
BACHEM-ZINC02556724