MMsINC Database Search


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MMsINC code: MMs03660427

Type: Neutral
Formula: C₂₂H₂₇NO₇

SMILES:

O1CCOc2cc(ccc2OCCOCCOc2c(OCC1)cccc2)/C(=N/O)/C

InChI:

InChI=1/C22H27NO7/c1-17(23-24)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/h2-7,16,24H,8-15H2,1H3/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.067 kcal/mol

Physical Properties
Molecular Weight: 417.458 g/mol	logS: -3.94235	SlogP: 3.147	Reactive groups: 0

Topological Properties
Globularity: 0.0269119	Sterimol/B1: 2.11496	Sterimol/B2: 3.63876	Sterimol/B3: 4.29859
Sterimol/B4: 8.07445	Sterimol/L: 19.3618

Surface and Volume Properties
Accessible surface: 690.513	Positive charged surface: 514.799	Negative charged surface: 175.713	Volume: 395.5
Hydrophobic surface: 594.052	Hydrophilic surface: 96.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.