MMsINC Database Search


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MMsINC code: MMs02813460

Type: Neutral
Formula: C₂₂H₁₈O₇

SMILES:

O1Cc2c(c(c3c(cc(OC)c(OC)c3)c2OC)-c2cc3OCOc3cc2)C1=O

InChI:

InChI=1/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.928 kcal/mol

Physical Properties
Molecular Weight: 394.379 g/mol	logS: -6.29951	SlogP: 4.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0657354	Sterimol/B1: 2.5678	Sterimol/B2: 3.29024	Sterimol/B3: 3.77702
Sterimol/B4: 10.3556	Sterimol/L: 15.6756

Surface and Volume Properties
Accessible surface: 606.42	Positive charged surface: 458.415	Negative charged surface: 136.911	Volume: 347.625
Hydrophobic surface: 455.196	Hydrophilic surface: 151.224

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.