MMsINC Database Search


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MMsINC code: MMs02234515

Type: Neutral
Formula: C₁₉H₁₈O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(OC)c2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.745 kcal/mol

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

Topological Properties
Globularity: 0.085831	Sterimol/B1: 2.44178	Sterimol/B2: 3.90992	Sterimol/B3: 4.75206
Sterimol/B4: 6.84645	Sterimol/L: 16.4996

Surface and Volume Properties
Accessible surface: 617.482	Positive charged surface: 488.126	Negative charged surface: 129.357	Volume: 337.25
Hydrophobic surface: 433.016	Hydrophilic surface: 184.466

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.