MMsINC Database Search


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MMsINC code: MMs03286910

Type: Neutral
Formula: C₁₆H₁₉N₃O₆

SMILES:

O(C(=O)N(O)CCOC(N1C=C(C)C(=O)NC1=O)C)c1ccccc1

InChI:

InChI=1/C16H19N3O6/c1-11-10-18(15(21)17-14(11)20)12(2)24-9-8-19(23)16(22)25-13-6-4-3-5-7-13/h3-7,10,12,23H,8-9H2,1-2H3,(H,17,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.334 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -2.4597	SlogP: 1.6948	Reactive groups: 0

Topological Properties
Globularity: 0.167391	Sterimol/B1: 2.28301	Sterimol/B2: 2.43376	Sterimol/B3: 5.21431
Sterimol/B4: 9.2326	Sterimol/L: 13.9515

Surface and Volume Properties
Accessible surface: 563.496	Positive charged surface: 348.495	Negative charged surface: 215.001	Volume: 316.125
Hydrophobic surface: 401.114	Hydrophilic surface: 162.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.