MMsINC Database Search


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MMsINC code: MMs00641258

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

o1cccc1C(Oc1cc2OC=C(Oc3cc(cc(c3)C)C)C(=O)c2cc1)=O

InChI:

InChI=1/C22H16O6/c1-13-8-14(2)10-16(9-13)27-20-12-26-19-11-15(5-6-17(19)21(20)23)28-22(24)18-4-3-7-25-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.644 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -7.114	SlogP: 4.61114	Reactive groups: 1

Topological Properties
Globularity: 0.0510624	Sterimol/B1: 2.14554	Sterimol/B2: 4.01604	Sterimol/B3: 5.36772
Sterimol/B4: 5.72019	Sterimol/L: 20.2756

Surface and Volume Properties
Accessible surface: 647.511	Positive charged surface: 341.898	Negative charged surface: 305.613	Volume: 341.875
Hydrophobic surface: 556.541	Hydrophilic surface: 90.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.