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MMsINC code: MMs00498380

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(C(C)C)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(=O)[O-]

InChI:

InChI=1/C20H23NO4/c1-13(2)25-17-9-7-15(8-10-17)18(12-19(22)23)21-20(24)16-6-4-5-14(3)11-16/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3762 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.61584	SlogP: 2.48882	Reactive groups: 0

Topological Properties
Globularity: 0.0718651	Sterimol/B1: 2.17808	Sterimol/B2: 2.79993	Sterimol/B3: 4.82821
Sterimol/B4: 10.1808	Sterimol/L: 16.8316

Surface and Volume Properties
Accessible surface: 627.34	Positive charged surface: 374.5	Negative charged surface: 252.84	Volume: 339.125
Hydrophobic surface: 475.477	Hydrophilic surface: 151.863

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

MMs00498379
CHEMBLOCK-ZINC00106244