MMsINC Database Search


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MMsINC code: MMs02355256

Type: Neutral
Formula: C₁₉H₂₂O₉

SMILES:

O1Cc2c(c(OC(=O)C)c(CC(=O)C(O)(CCC(O)=O)C)c(OC)c2C)C1=O

InChI:

InChI=1/C19H22O9/c1-9-12-8-27-18(24)15(12)17(28-10(2)20)11(16(9)26-4)7-13(21)19(3,25)6-5-14(22)23/h25H,5-8H2,1-4H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1339 kcal/mol

Physical Properties
Molecular Weight: 394.376 g/mol	logS: -3.02396	SlogP: 1.59309	Reactive groups: 1

Topological Properties
Globularity: 0.113449	Sterimol/B1: 3.04856	Sterimol/B2: 3.3002	Sterimol/B3: 4.73247
Sterimol/B4: 8.94186	Sterimol/L: 16.2556

Surface and Volume Properties
Accessible surface: 598.189	Positive charged surface: 389.5	Negative charged surface: 208.689	Volume: 351.75
Hydrophobic surface: 346.95	Hydrophilic surface: 251.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02355257
NCID-ZINC01732575