MMsINC Database Search


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MMsINC code: MMs02264030

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1ccc(O)cc1)c(O)c(OC)c(O)c2OC

InChI:

InChI=1/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.062 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.64981	SlogP: 2.4109	Reactive groups: 1

Topological Properties
Globularity: 0.0560954	Sterimol/B1: 2.96664	Sterimol/B2: 3.8147	Sterimol/B3: 4.80029
Sterimol/B4: 6.50856	Sterimol/L: 16.6995

Surface and Volume Properties
Accessible surface: 579.488	Positive charged surface: 428.795	Negative charged surface: 150.693	Volume: 313.75
Hydrophobic surface: 407.965	Hydrophilic surface: 171.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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.