MMsINC Database Search


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MMsINC code: MMs02615617

Type: Neutral
Formula: C₁₉H₂₃N₃O₆

SMILES:

O(c1ccccc1C(=O)NCC(OC(C)(C)C)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C19H23N3O6/c1-19(2,3)28-16(23)11-20-17(24)12-8-6-7-9-13(12)27-18-21-14(25-4)10-15(22-18)26-5/h6-10H,11H2,1-5H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2269 kcal/mol

Physical Properties
Molecular Weight: 389.408 g/mol	logS: -4.9314	SlogP: 2.3576	Reactive groups: 1

Topological Properties
Globularity: 0.123853	Sterimol/B1: 4.0137	Sterimol/B2: 5.06116	Sterimol/B3: 6.45493
Sterimol/B4: 6.67069	Sterimol/L: 15.88

Surface and Volume Properties
Accessible surface: 679.02	Positive charged surface: 489.045	Negative charged surface: 189.975	Volume: 363.75
Hydrophobic surface: 522.109	Hydrophilic surface: 156.911

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

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.