MMsINC Database Search


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MMsINC code: MMs00393782

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(C(OCC)=O)C

InChI:

InChI=1/C19H24N2O5/c1-5-21-16(22)13-14(17(21)23)19(3,18(24)26-6-2)20-15(13)11-7-9-12(25-4)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14+,15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3132 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -2.83009	SlogP: 1.3779	Reactive groups: 0

Topological Properties
Globularity: 0.182471	Sterimol/B1: 2.1686	Sterimol/B2: 3.12831	Sterimol/B3: 5.04149
Sterimol/B4: 10.5173	Sterimol/L: 14.539

Surface and Volume Properties
Accessible surface: 612.85	Positive charged surface: 432.753	Negative charged surface: 180.097	Volume: 338.375
Hydrophobic surface: 453.983	Hydrophilic surface: 158.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.