MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02091522

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

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

InChI:

InChI=1/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/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)=134.252 kcal/mol

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

Topological Properties
Globularity: 0.0785612	Sterimol/B1: 2.20692	Sterimol/B2: 2.31226	Sterimol/B3: 4.84229
Sterimol/B4: 9.29176	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 588.833	Positive charged surface: 447.674	Negative charged surface: 141.159	Volume: 311.25
Hydrophobic surface: 401.669	Hydrophilic surface: 187.164

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.