MMsINC Database Search


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MMsINC code: MMs02615591

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O(c1ccccc1C(=O)NC(C(OCC)=O)C)c1nc(OC)nc(OC)c1

InChI:

InChI=1/C18H21N3O6/c1-5-26-17(23)11(2)19-16(22)12-8-6-7-9-13(12)27-15-10-14(24-3)20-18(21-15)25-4/h6-11H,5H2,1-4H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.543 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.60419	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.158777	Sterimol/B1: 3.26994	Sterimol/B2: 4.79866	Sterimol/B3: 4.9554
Sterimol/B4: 9.59807	Sterimol/L: 15.9043

Surface and Volume Properties
Accessible surface: 672.231	Positive charged surface: 483.042	Negative charged surface: 189.189	Volume: 347.75
Hydrophobic surface: 523.208	Hydrophilic surface: 149.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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.