MMsINC Database Search


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MMsINC code: MMs02486206

Type: Neutral
Formula: C₁₄H₈O₈

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(O)cc(O)c3O)c(O)cc1O

InChI:

InChI=1/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.444 kcal/mol

Physical Properties
Molecular Weight: 304.21 g/mol	logS: -1.7133	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.023206	Sterimol/B1: 2.26517	Sterimol/B2: 2.70007	Sterimol/B3: 3.71447
Sterimol/B4: 5.81577	Sterimol/L: 13.463

Surface and Volume Properties
Accessible surface: 456.249	Positive charged surface: 289.372	Negative charged surface: 166.876	Volume: 234.625
Hydrophobic surface: 143.231	Hydrophilic surface: 313.018

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1

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Ions/Tautomers related molecules: no related molecules available.