MMsINC Database Search


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MMsINC code: MMs01787629

Type: Neutral
Formula: C₂₂H₁₄O₈

SMILES:

O1c2cc(OC(=O)C)ccc2C=C(C2=CC(Oc3c2ccc(OC(=O)C)c3)=O)C1=O

InChI:

InChI=1/C22H14O8/c1-11(23)27-14-4-3-13-7-18(22(26)30-19(13)8-14)17-10-21(25)29-20-9-15(28-12(2)24)5-6-16(17)20/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.821 kcal/mol

Physical Properties
Molecular Weight: 406.346 g/mol	logS: -6.67768	SlogP: 2.8422	Reactive groups: 0

Topological Properties
Globularity: 0.0342902	Sterimol/B1: 2.84456	Sterimol/B2: 3.3753	Sterimol/B3: 3.73718
Sterimol/B4: 8.87052	Sterimol/L: 19.9872

Surface and Volume Properties
Accessible surface: 654.539	Positive charged surface: 345.424	Negative charged surface: 309.115	Volume: 348.125
Hydrophobic surface: 453.074	Hydrophilic surface: 201.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.