MMsINC Database Search


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MMsINC code: MMs02338752

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.878 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.64981	SlogP: 2.6255	Reactive groups: 1

Topological Properties
Globularity: 0.0462377	Sterimol/B1: 2.51404	Sterimol/B2: 4.12138	Sterimol/B3: 4.66253
Sterimol/B4: 6.66005	Sterimol/L: 18.0401

Surface and Volume Properties
Accessible surface: 597.821	Positive charged surface: 451.017	Negative charged surface: 146.804	Volume: 310
Hydrophobic surface: 417.304	Hydrophilic surface: 180.517

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.