MMsINC Database Search


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MMsINC code: MMs01537480

Type: Neutral
Formula: C₂₂H₂₇NO₇

SMILES:

O1CCOc2cc(NC(=O)C)ccc2OCCOCCOc2c(OCC1)cccc2

InChI:

InChI=1/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.483 kcal/mol

Physical Properties
Molecular Weight: 417.458 g/mol	logS: -4.02431	SlogP: 2.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0204141	Sterimol/B1: 2.54327	Sterimol/B2: 3.50922	Sterimol/B3: 4.9696
Sterimol/B4: 6.74919	Sterimol/L: 20.8302

Surface and Volume Properties
Accessible surface: 690.011	Positive charged surface: 517.658	Negative charged surface: 172.353	Volume: 398.75
Hydrophobic surface: 616.967	Hydrophilic surface: 73.044

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.