MMsINC Database Search


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MMsINC code: MMs03523195

Type: Neutral
Formula: C₂₄H₂₂O₆

SMILES:

O(C)c1c2c(cc(C)c1-c1cc(O)c3c(cc(cc3OC)C)c1O)c(O)ccc2O

InChI:

InChI=1/C24H22O6/c1-11-7-14-21(19(8-11)29-3)18(27)10-15(23(14)28)20-12(2)9-13-16(25)5-6-17(26)22(13)24(20)30-4/h5-10,25-28H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.023 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -7.16782	SlogP: 5.11644	Reactive groups: 0

Topological Properties
Globularity: 0.145543	Sterimol/B1: 2.39762	Sterimol/B2: 2.5162	Sterimol/B3: 6.76851
Sterimol/B4: 6.83653	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 640.698	Positive charged surface: 446.006	Negative charged surface: 175.497	Volume: 376.875
Hydrophobic surface: 486.109	Hydrophilic surface: 154.589

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.