MMsINC Database Search


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MMsINC code: MMs02338753

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

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

InChI:

InChI=1/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-16(22)15(21)14-12(27-17)8-13(24-2)18(25-3)19(14)26-4/h5-8,20,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.736 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -4.06214	SlogP: 2.9285	Reactive groups: 1

Topological Properties
Globularity: 0.0487195	Sterimol/B1: 2.84866	Sterimol/B2: 4.24412	Sterimol/B3: 4.7187
Sterimol/B4: 6.57727	Sterimol/L: 18.1482

Surface and Volume Properties
Accessible surface: 615.256	Positive charged surface: 489.35	Negative charged surface: 125.906	Volume: 331
Hydrophobic surface: 474.372	Hydrophilic surface: 140.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.