MMsINC Database Search


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MMsINC code: MMs01564517

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1c(cccc1C)C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O

InChI:

InChI=1/C19H20N2O5/c1-11-5-4-6-16(17(11)23)19(25)26-12(2)18(24)21-15-9-7-14(8-10-15)20-13(3)22/h4-10,12,23H,1-3H3,(H,20,22)(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.337 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.09822	SlogP: 2.84302	Reactive groups: 0

Topological Properties
Globularity: 0.0249381	Sterimol/B1: 2.48777	Sterimol/B2: 4.11577	Sterimol/B3: 4.13597
Sterimol/B4: 5.3076	Sterimol/L: 20.8329

Surface and Volume Properties
Accessible surface: 638.917	Positive charged surface: 388.963	Negative charged surface: 249.954	Volume: 335.625
Hydrophobic surface: 472.175	Hydrophilic surface: 166.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.