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MMsINC code: MMs00483762

Type: Ionized
Formula: C₂₀H₂₂NO₄-

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)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4166 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.3336	SlogP: 2.53927	Reactive groups: 0

Topological Properties
Globularity: 0.0935524	Sterimol/B1: 3.16433	Sterimol/B2: 3.37725	Sterimol/B3: 4.05729
Sterimol/B4: 9.04421	Sterimol/L: 14.8112

Surface and Volume Properties
Accessible surface: 593.441	Positive charged surface: 346.654	Negative charged surface: 243.722	Volume: 340.375
Hydrophobic surface: 439.694	Hydrophilic surface: 153.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00483761
BACHEM-ZINC02556725