MMsINC Database Search


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MMsINC code: MMs03205343

Type: Neutral
Formula: C₂₀H₂₉NO₇

SMILES:

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

InChI:

InChI=1/C20H29NO7/c1-16(2)20(22)21-17-3-4-18-19(15-17)28-14-12-26-10-8-24-6-5-23-7-9-25-11-13-27-18/h3-4,15H,1,5-14H2,2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.363 kcal/mol

Physical Properties
Molecular Weight: 395.452 g/mol	logS: -2.92031	SlogP: 2.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0250451	Sterimol/B1: 2.92383	Sterimol/B2: 3.1347	Sterimol/B3: 4.67431
Sterimol/B4: 7.46937	Sterimol/L: 19.3833

Surface and Volume Properties
Accessible surface: 693.146	Positive charged surface: 548.193	Negative charged surface: 144.953	Volume: 383.375
Hydrophobic surface: 596.088	Hydrophilic surface: 97.058

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.