MMsINC Database Search


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MMsINC code: MMs00868082

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

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

InChI:

InChI=1/C24H26O6/c1-4-6-13-27-24(26)16(3)29-19-11-12-20-21(14-19)28-15-22(23(20)25)30-18-9-7-17(5-2)8-10-18/h7-12,14-16H,4-6,13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.705 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -7.11963	SlogP: 4.85507	Reactive groups: 1

Topological Properties
Globularity: 0.0291018	Sterimol/B1: 2.13065	Sterimol/B2: 3.55359	Sterimol/B3: 4.57759
Sterimol/B4: 9.47059	Sterimol/L: 23.2672

Surface and Volume Properties
Accessible surface: 752.01	Positive charged surface: 476.247	Negative charged surface: 275.763	Volume: 400.5
Hydrophobic surface: 602.404	Hydrophilic surface: 149.606

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.