MMsINC Database Search


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MMsINC code: MMs02610024

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O(c1ccccc1C(=O)NCC(O)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H19N3O5/c1-10(20)9-17-15(21)11-6-4-5-7-12(11)24-16-18-13(22-2)8-14(19-16)23-3/h4-8,10,20H,9H2,1-3H3,(H,17,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4221 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.66627	SlogP: 1.3967	Reactive groups: 0

Topological Properties
Globularity: 0.200794	Sterimol/B1: 3.85695	Sterimol/B2: 4.35895	Sterimol/B3: 4.69637
Sterimol/B4: 8.67847	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 594.334	Positive charged surface: 436.754	Negative charged surface: 157.58	Volume: 308
Hydrophobic surface: 455.965	Hydrophilic surface: 138.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.