MMsINC Database Search


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MMsINC code: MMs02178438

Type: Neutral
Formula: C₁₃H₁₀O₆

SMILES:

Oc1c(O)c(O)ccc1C(=O)c1ccc(O)cc1O

InChI:

InChI=1/C13H10O6/c14-6-1-2-7(10(16)5-6)11(17)8-3-4-9(15)13(19)12(8)18/h1-5,14-16,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8118 kcal/mol

Physical Properties
Molecular Weight: 262.217 g/mol	logS: -1.64794	SlogP: 1.4456	Reactive groups: 0

Topological Properties
Globularity: 0.118591	Sterimol/B1: 2.53373	Sterimol/B2: 4.2361	Sterimol/B3: 4.31756
Sterimol/B4: 5.23989	Sterimol/L: 13.5406

Surface and Volume Properties
Accessible surface: 457.174	Positive charged surface: 273.377	Negative charged surface: 183.798	Volume: 221.625
Hydrophobic surface: 202.846	Hydrophilic surface: 254.328

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.