MMsINC Database Search


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MMsINC code: MMs01317570

Type: Neutral
Formula: C₂₄H₂₂O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OC(C(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C24H22O6/c1-27-19-15-14-18(22(28-2)23(19)29-3)24(26)30-21(17-12-8-5-9-13-17)20(25)16-10-6-4-7-11-16/h4-15,21H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.565 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -5.7849	SlogP: 4.5889	Reactive groups: 0

Topological Properties
Globularity: 0.171746	Sterimol/B1: 2.52857	Sterimol/B2: 4.0263	Sterimol/B3: 6.883
Sterimol/B4: 7.69236	Sterimol/L: 17.7998

Surface and Volume Properties
Accessible surface: 694.503	Positive charged surface: 471.605	Negative charged surface: 222.898	Volume: 391.375
Hydrophobic surface: 634.487	Hydrophilic surface: 60.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.