MMsINC Database Search


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MMsINC code: MMs03377375

Type: Neutral
Formula: C₁₇H₁₆O₈

SMILES:

O1C2=C(C(OC(=O)C)C(O)C1C)C(=O)c1c(cc(OC)cc1O)C2=O

InChI:

InChI=1/C17H16O8/c1-6-13(20)16(25-7(2)18)12-15(22)11-9(14(21)17(12)24-6)4-8(23-3)5-10(11)19/h4-6,13,16,19-20H,1-3H3/t6-,13+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.2 kcal/mol

Physical Properties
Molecular Weight: 348.307 g/mol	logS: -3.12283	SlogP: 0.7452	Reactive groups: 1

Topological Properties
Globularity: 0.0418777	Sterimol/B1: 2.46426	Sterimol/B2: 3.00663	Sterimol/B3: 3.42513
Sterimol/B4: 9.11673	Sterimol/L: 15.6022

Surface and Volume Properties
Accessible surface: 549.24	Positive charged surface: 374.603	Negative charged surface: 174.637	Volume: 296.25
Hydrophobic surface: 354.435	Hydrophilic surface: 194.805

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.