MMsINC Database Search


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MMsINC code: MMs00281199

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1C(=C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C1=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C22H22O7/c1-24-15-6-7-16(17(12-15)25-2)18-11-14(22(23)29-18)8-13-9-19(26-3)21(28-5)20(10-13)27-4/h6-12H,1-5H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.953 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.34224	SlogP: 3.7109	Reactive groups: 0

Topological Properties
Globularity: 0.0360224	Sterimol/B1: 2.91729	Sterimol/B2: 4.42176	Sterimol/B3: 4.55326
Sterimol/B4: 6.63406	Sterimol/L: 20.4794

Surface and Volume Properties
Accessible surface: 680.062	Positive charged surface: 542.187	Negative charged surface: 137.875	Volume: 375
Hydrophobic surface: 612.638	Hydrophilic surface: 67.424

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

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Ions/Tautomers related molecules: no related molecules available.