MMsINC Database Search


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MMsINC code: MMs02260786

Type: Neutral
Formula: C₂₆H₂₄O₄

SMILES:

O(C(=O)c1ccccc1)c1cc(OC(=O)c2ccccc2)ccc1C1CCCCC1

InChI:

InChI=1/C26H24O4/c27-25(20-12-6-2-7-13-20)29-22-16-17-23(19-10-4-1-5-11-19)24(18-22)30-26(28)21-14-8-3-9-15-21/h2-3,6-9,12-19H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.363 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -8.24753	SlogP: 6.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0775604	Sterimol/B1: 3.60857	Sterimol/B2: 4.08211	Sterimol/B3: 6.22908
Sterimol/B4: 6.83129	Sterimol/L: 17.4517

Surface and Volume Properties
Accessible surface: 706.98	Positive charged surface: 423.323	Negative charged surface: 283.657	Volume: 395.875
Hydrophobic surface: 659.415	Hydrophilic surface: 47.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.