MMsINC Database Search


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MMsINC code: MMs02487880

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

Oc1cc(O)cc(O)c1-c1c(O)cc(O)cc1O

InChI:

InChI=1/C12H10O6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4,13-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1192 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -1.63956	SlogP: 1.5872	Reactive groups: 0

Topological Properties
Globularity: 0.198477	Sterimol/B1: 2.96279	Sterimol/B2: 3.82822	Sterimol/B3: 4.51933
Sterimol/B4: 5.38351	Sterimol/L: 13.306

Surface and Volume Properties
Accessible surface: 432.909	Positive charged surface: 265.359	Negative charged surface: 167.55	Volume: 209.75
Hydrophobic surface: 175.305	Hydrophilic surface: 257.604

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.