MMsINC Database Search


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MMsINC code: MMs02091329

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.886 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.37371	SlogP: 3.2143	Reactive groups: 1

Topological Properties
Globularity: 0.0823101	Sterimol/B1: 2.39599	Sterimol/B2: 2.76872	Sterimol/B3: 4.38165
Sterimol/B4: 9.17486	Sterimol/L: 16.1818

Surface and Volume Properties
Accessible surface: 566.433	Positive charged surface: 418.853	Negative charged surface: 147.58	Volume: 297.625
Hydrophobic surface: 469.986	Hydrophilic surface: 96.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.