MMsINC Database Search


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MMsINC code: MMs02408120

Type: Neutral
Formula: C₂₂H₂₄O₇

SMILES:

O(C)c1c(C(=O)\C=C\c2ccc(OCC=C)cc2)c(O)c(OC)c(OC)c1OC

InChI:

InChI=1/C22H24O7/c1-6-13-29-15-10-7-14(8-11-15)9-12-16(23)17-18(24)20(26-3)22(28-5)21(27-4)19(17)25-2/h6-12,24H,1,13H2,2-5H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.404 kcal/mol

Physical Properties
Molecular Weight: 400.427 g/mol	logS: -4.34969	SlogP: 3.8875	Reactive groups: 1

Topological Properties
Globularity: 0.0882465	Sterimol/B1: 2.5185	Sterimol/B2: 3.07863	Sterimol/B3: 5.76594
Sterimol/B4: 8.58873	Sterimol/L: 20.1197

Surface and Volume Properties
Accessible surface: 705.032	Positive charged surface: 497.266	Negative charged surface: 207.766	Volume: 386.75
Hydrophobic surface: 550.315	Hydrophilic surface: 154.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.