MMsINC Database Search


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MMsINC code: MMs02264029

Type: Neutral
Formula: C₁₉H₁₈O₉

SMILES:

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

InChI:

InChI=1/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/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)=155.41 kcal/mol

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

Topological Properties
Globularity: 0.074637	Sterimol/B1: 2.27624	Sterimol/B2: 2.89263	Sterimol/B3: 4.76397
Sterimol/B4: 8.31002	Sterimol/L: 16.8334

Surface and Volume Properties
Accessible surface: 606.666	Positive charged surface: 473.524	Negative charged surface: 133.142	Volume: 341.25
Hydrophobic surface: 426.141	Hydrophilic surface: 180.525

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.