MMsINC Database Search


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MMsINC code: MMs02361131

Type: Neutral
Formula: C₁₈H₁₈O₈

SMILES:

O(C)c1cc(ccc1O)C(OCCOC(=O)c1cc(OC)c(O)cc1)=O

InChI:

InChI=1/C18H18O8/c1-23-15-9-11(3-5-13(15)19)17(21)25-7-8-26-18(22)12-4-6-14(20)16(10-12)24-2/h3-6,9-10,19-20H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.181 kcal/mol

Physical Properties
Molecular Weight: 362.334 g/mol	logS: -3.31954	SlogP: 2.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0554608	Sterimol/B1: 2.60904	Sterimol/B2: 4.83668	Sterimol/B3: 4.8518
Sterimol/B4: 5.25275	Sterimol/L: 19.7751

Surface and Volume Properties
Accessible surface: 649.24	Positive charged surface: 454.786	Negative charged surface: 194.454	Volume: 323.125
Hydrophobic surface: 459.065	Hydrophilic surface: 190.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.