MMsINC Database Search


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MMsINC code: MMs03537363

Type: Neutral
Formula: C₁₈H₁₂O₉

SMILES:

O1c2c(Oc3c1c(O)cc(O)c3)c(O)cc(O)c2Oc1cc(O)cc(O)c1

InChI:

InChI=1/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.905 kcal/mol

Physical Properties
Molecular Weight: 372.285 g/mol	logS: -3.73929	SlogP: 3.6105	Reactive groups: 0

Topological Properties
Globularity: 0.129107	Sterimol/B1: 3.34187	Sterimol/B2: 3.63621	Sterimol/B3: 4.78246
Sterimol/B4: 7.74865	Sterimol/L: 14.6104

Surface and Volume Properties
Accessible surface: 580.881	Positive charged surface: 364.306	Negative charged surface: 216.575	Volume: 301.375
Hydrophobic surface: 286.544	Hydrophilic surface: 294.337

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.