MMsINC Database Search


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MMsINC code: MMs02189578

Type: Neutral
Formula: C₁₉H₁₈O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(OC)c(O)c1)c(O)c(O)c(OC)c2

InChI:

InChI=1/C19H18O9/c1-24-11-7-10-13(15(22)14(11)21)16(23)19(27-4)17(28-10)8-5-9(20)18(26-3)12(6-8)25-2/h5-7,20-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.282 kcal/mol

Physical Properties
Molecular Weight: 390.344 g/mol	logS: -3.70019	SlogP: 2.4195	Reactive groups: 1

Topological Properties
Globularity: 0.103598	Sterimol/B1: 2.15716	Sterimol/B2: 3.2527	Sterimol/B3: 6.30519
Sterimol/B4: 8.23647	Sterimol/L: 16.6459

Surface and Volume Properties
Accessible surface: 627.791	Positive charged surface: 501.039	Negative charged surface: 126.752	Volume: 334.625
Hydrophobic surface: 440.31	Hydrophilic surface: 187.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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.