MMsINC Database Search


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MMsINC code: MMs02259470

Type: Neutral
Formula: C₂₃H₂₄O₉

SMILES:

O1c2cc(C(CC(=O)C)c3cc(OC)c(OC(=O)C)c(OC)c3)c(OC(=O)C)cc2OC1

InChI:

InChI=1/C23H24O9/c1-12(24)6-16(15-7-21(27-4)23(32-14(3)26)22(8-15)28-5)17-9-19-20(30-11-29-19)10-18(17)31-13(2)25/h7-10,16H,6,11H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.344 kcal/mol

Physical Properties
Molecular Weight: 444.436 g/mol	logS: -4.0459	SlogP: 3.3941	Reactive groups: 1

Topological Properties
Globularity: 0.322848	Sterimol/B1: 2.28485	Sterimol/B2: 5.65605	Sterimol/B3: 7.07082
Sterimol/B4: 9.49505	Sterimol/L: 15.2608

Surface and Volume Properties
Accessible surface: 698.03	Positive charged surface: 483.569	Negative charged surface: 214.461	Volume: 400.75
Hydrophobic surface: 544.49	Hydrophilic surface: 153.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.