MMsINC Database Search


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MMsINC code: MMs01711321

Type: Neutral
Formula: C₁₇H₁₉N₃O₆

SMILES:

O(CC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O)c1ccccc1C

InChI:

InChI=1/C17H19N3O6/c1-10-6-4-5-7-12(10)25-9-13(22)26-8-11(21)14-15(18)19(2)17(24)20(3)16(14)23/h4-7H,8-9,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5443 kcal/mol

Physical Properties
Molecular Weight: 361.354 g/mol	logS: -3.00149	SlogP: 0.18022	Reactive groups: 1

Topological Properties
Globularity: 0.00675604	Sterimol/B1: 2.5311	Sterimol/B2: 2.65752	Sterimol/B3: 2.68631
Sterimol/B4: 6.7568	Sterimol/L: 19.429

Surface and Volume Properties
Accessible surface: 621.527	Positive charged surface: 430.478	Negative charged surface: 191.049	Volume: 321.5
Hydrophobic surface: 440.923	Hydrophilic surface: 180.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.