MMsINC Database Search


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MMsINC code: MMs01530119

Type: Neutral
Formula: C₁₈H₂₇NO₇

SMILES:

O1CCOCCOCCOc2c(OCCOCC1)cc(NC(=O)C)cc2

InChI:

InChI=1/C18H27NO7/c1-15(20)19-16-2-3-17-18(14-16)26-13-11-24-9-7-22-5-4-21-6-8-23-10-12-25-17/h2-3,14H,4-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.16 kcal/mol

Physical Properties
Molecular Weight: 369.414 g/mol	logS: -2.41449	SlogP: 1.4826	Reactive groups: 0

Topological Properties
Globularity: 0.028797	Sterimol/B1: 2.51022	Sterimol/B2: 3.56456	Sterimol/B3: 5.59137
Sterimol/B4: 6.50519	Sterimol/L: 18.1288

Surface and Volume Properties
Accessible surface: 649.273	Positive charged surface: 540.136	Negative charged surface: 109.137	Volume: 352.75
Hydrophobic surface: 576.84	Hydrophilic surface: 72.433

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.