MMsINC Database Search


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MMsINC code: MMs02561942

Type: Neutral
Formula: C₂₆H₂₈O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(C(OC1CCCCC1)=O)C)cc2

InChI:

InChI=1/C26H28O6/c1-3-18-9-11-20(12-10-18)31-24-16-29-23-15-21(13-14-22(23)25(24)27)30-17(2)26(28)32-19-7-5-4-6-8-19/h9-17,19H,3-8H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.695 kcal/mol

Physical Properties
Molecular Weight: 436.504 g/mol	logS: -7.54657	SlogP: 5.38767	Reactive groups: 1

Topological Properties
Globularity: 0.0391491	Sterimol/B1: 2.60756	Sterimol/B2: 4.21206	Sterimol/B3: 4.39466
Sterimol/B4: 8.60396	Sterimol/L: 23.1146

Surface and Volume Properties
Accessible surface: 763.804	Positive charged surface: 490.033	Negative charged surface: 273.771	Volume: 422.875
Hydrophobic surface: 645.436	Hydrophilic surface: 118.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.