MMsINC Database Search


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MMsINC code: MMs03137085

Type: Neutral
Formula: C₂₆H₃₂O₈

SMILES:

O1CCOc2cc(ccc2OCCOCCOc2cc(ccc2OCC1)C(=O)CC)C(=O)CC

InChI:

InChI=1/C26H32O8/c1-3-21(27)19-5-7-23-25(17-19)33-15-11-29-10-14-32-24-8-6-20(22(28)4-2)18-26(24)34-16-12-30-9-13-31-23/h5-8,17-18H,3-4,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.211 kcal/mol

Physical Properties
Molecular Weight: 472.534 g/mol	logS: -4.84294	SlogP: 4.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0255596	Sterimol/B1: 2.31713	Sterimol/B2: 4.67761	Sterimol/B3: 5.25261
Sterimol/B4: 6.5891	Sterimol/L: 24.3487

Surface and Volume Properties
Accessible surface: 786.303	Positive charged surface: 587.14	Negative charged surface: 199.163	Volume: 453.875
Hydrophobic surface: 653.923	Hydrophilic surface: 132.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.