MMsINC Database Search


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MMsINC code: MMs02610044

Type: Neutral
Formula: C₁₈H₁₉N₃O₆

SMILES:

O(c1ccccc1C(=O)N1CCC1C(OC)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H19N3O6/c1-24-14-10-15(25-2)20-18(19-14)27-13-7-5-4-6-11(13)16(22)21-9-8-12(21)17(23)26-3/h4-7,10,12H,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9991 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -4.19439	SlogP: 1.6736	Reactive groups: 0

Topological Properties
Globularity: 0.21226	Sterimol/B1: 2.45893	Sterimol/B2: 4.70994	Sterimol/B3: 6.69462
Sterimol/B4: 8.04243	Sterimol/L: 12.7912

Surface and Volume Properties
Accessible surface: 634.417	Positive charged surface: 401.147	Negative charged surface: 133.232	Volume: 339
Hydrophobic surface: 532.896	Hydrophilic surface: 101.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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.