MMsINC Database Search


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MMsINC code: MMs01790665

Type: Neutral
Formula: C₂₂H₁₂O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4)=O)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C22H12O5/c23-13-6-7-15-16(11-21(24)26-20(15)9-13)18-10-17-14-4-2-1-3-12(14)5-8-19(17)27-22(18)25/h1-11,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.554 kcal/mol

Physical Properties
Molecular Weight: 356.333 g/mol	logS: -7.48657	SlogP: 3.8504	Reactive groups: 0

Topological Properties
Globularity: 0.114309	Sterimol/B1: 2.74218	Sterimol/B2: 4.00708	Sterimol/B3: 5.43741
Sterimol/B4: 5.76476	Sterimol/L: 15.796

Surface and Volume Properties
Accessible surface: 566.968	Positive charged surface: 281.64	Negative charged surface: 274.257	Volume: 313.25
Hydrophobic surface: 403.664	Hydrophilic surface: 163.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.