MMsINC Database Search


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MMsINC code: MMs03247554

Type: Neutral
Formula: C₂₅H₂₈O₆

SMILES:

O(CCOC(=O)C=C)c1ccc(cc1)C(C)(C)c1ccc(OCCOC(=O)C=C)cc1

InChI:

InChI=1/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.575 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -6.44126	SlogP: 4.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0324881	Sterimol/B1: 2.11709	Sterimol/B2: 2.41038	Sterimol/B3: 4.93793
Sterimol/B4: 8.45815	Sterimol/L: 26.3908

Surface and Volume Properties
Accessible surface: 792.629	Positive charged surface: 490.086	Negative charged surface: 302.543	Volume: 423.25
Hydrophobic surface: 591.065	Hydrophilic surface: 201.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.