MMsINC Database Search


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MMsINC code: MMs00483525

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

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

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3022 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.9576	SlogP: 0.88087	Reactive groups: 0

Topological Properties
Globularity: 0.14979	Sterimol/B1: 2.12542	Sterimol/B2: 3.68536	Sterimol/B3: 5.40126
Sterimol/B4: 8.33282	Sterimol/L: 13.508

Surface and Volume Properties
Accessible surface: 534.169	Positive charged surface: 356.043	Negative charged surface: 178.126	Volume: 287
Hydrophobic surface: 363.667	Hydrophilic surface: 170.502

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

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Parent related molecule:

MMs00483524
BACHEM-ZINC02539214