MMsINC Database Search


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MMsINC code: MMs03818292

Type: Neutral
Formula: C₁₆H₂₃NO₆

SMILES:

O1CCOCCOc2cc(ccc2OCCOCC1)/C(=N/O)/C

InChI:

InChI=1/C16H23NO6/c1-13(17-18)14-2-3-15-16(12-14)23-11-9-21-7-5-19-4-6-20-8-10-22-15/h2-3,12,18H,4-11H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.493 kcal/mol

Physical Properties
Molecular Weight: 325.361 g/mol	logS: -2.18989	SlogP: 1.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0664156	Sterimol/B1: 3.21521	Sterimol/B2: 4.11404	Sterimol/B3: 5.37933
Sterimol/B4: 5.44499	Sterimol/L: 15.7532

Surface and Volume Properties
Accessible surface: 561.627	Positive charged surface: 452.14	Negative charged surface: 109.487	Volume: 311.375
Hydrophobic surface: 464.452	Hydrophilic surface: 97.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.