MMsINC Database Search


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MMsINC code: MMs00017296

Type: Neutral
Formula: C₂₂H₂₈O₇

SMILES:

O1CCOCCOc2c(OCCOCCOc3c(OCC1)cccc3)cccc2

InChI:

InChI=1/C22H28O7/c1-3-7-21-19(5-1)26-15-11-23-9-10-24-12-16-27-20-6-2-4-8-22(20)29-18-14-25-13-17-28-21/h1-8H,9-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.867 kcal/mol

Physical Properties
Molecular Weight: 404.459 g/mol	logS: -3.9575	SlogP: 2.9654	Reactive groups: 0

Topological Properties
Globularity: 0.0271873	Sterimol/B1: 2.80398	Sterimol/B2: 3.35123	Sterimol/B3: 5.53736
Sterimol/B4: 7.19184	Sterimol/L: 18.6459

Surface and Volume Properties
Accessible surface: 703.493	Positive charged surface: 537.201	Negative charged surface: 166.292	Volume: 390.125
Hydrophobic surface: 670.549	Hydrophilic surface: 32.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.