MMsINC Database Search


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MMsINC code: MMs03482627

Type: Neutral
Formula: C₁₈H₁₈O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)CC1c1cc(O)c(O)cc1

InChI:

InChI=1/C18H18O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-6,12,19-20,22H,7H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.777 kcal/mol

Physical Properties
Molecular Weight: 362.334 g/mol	logS: -2.60412	SlogP: 2.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0874102	Sterimol/B1: 2.68381	Sterimol/B2: 4.46386	Sterimol/B3: 4.71359
Sterimol/B4: 6.37066	Sterimol/L: 16.5565

Surface and Volume Properties
Accessible surface: 586.118	Positive charged surface: 440.804	Negative charged surface: 145.314	Volume: 317.75
Hydrophobic surface: 400.954	Hydrophilic surface: 185.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.