MMsINC Database Search


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MMsINC code: MMs02615638

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O(c1ccccc1C(=O)NCCC(OCC)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H21N3O6/c1-4-26-16(22)9-10-19-17(23)12-7-5-6-8-13(12)27-18-20-14(24-2)11-15(21-18)25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2337 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.1589	SlogP: 1.9691	Reactive groups: 1

Topological Properties
Globularity: 0.114148	Sterimol/B1: 4.05467	Sterimol/B2: 5.00173	Sterimol/B3: 6.57364
Sterimol/B4: 7.11204	Sterimol/L: 16.391

Surface and Volume Properties
Accessible surface: 674.5	Positive charged surface: 499.002	Negative charged surface: 175.498	Volume: 348.625
Hydrophobic surface: 534.461	Hydrophilic surface: 140.039

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.