MMsINC Database Search


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MMsINC code: MMs02618293

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(OC)c2

InChI:

InChI=1/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.887 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.64981	SlogP: 2.4109	Reactive groups: 1

Topological Properties
Globularity: 0.0552623	Sterimol/B1: 2.14424	Sterimol/B2: 3.49114	Sterimol/B3: 3.65421
Sterimol/B4: 8.51161	Sterimol/L: 16.5822

Surface and Volume Properties
Accessible surface: 592.226	Positive charged surface: 445.115	Negative charged surface: 147.111	Volume: 311
Hydrophobic surface: 412.736	Hydrophilic surface: 179.49

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.