MMsINC Database Search


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MMsINC code: MMs03493588

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1C2Oc3c(c4OC(=O)C5=C(c4c(OC)c3)CCC5=O)C2(O)CC1O

InChI:

InChI=1/C17H14O8/c1-22-8-4-9-13(17(21)5-10(19)24-16(17)23-9)14-12(8)6-2-3-7(18)11(6)15(20)25-14/h4,10,16,19,21H,2-3,5H2,1H3/t10-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7722 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.107	SlogP: 0.687	Reactive groups: 1

Topological Properties
Globularity: 0.0723388	Sterimol/B1: 1.98736	Sterimol/B2: 3.51313	Sterimol/B3: 3.77127
Sterimol/B4: 9.2663	Sterimol/L: 14.0054

Surface and Volume Properties
Accessible surface: 517.889	Positive charged surface: 344.766	Negative charged surface: 173.123	Volume: 285.375
Hydrophobic surface: 298.566	Hydrophilic surface: 219.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.