MMsINC Database Search


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MMsINC code: MMs03540039

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

Oc1c2c(ccc1CO)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C15H10O6/c16-5-6-1-2-8-12(13(6)19)15(21)11-9(14(8)20)3-7(17)4-10(11)18/h1-4,16-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9221 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -2.57017	SlogP: 1.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0157219	Sterimol/B1: 2.39197	Sterimol/B2: 2.60856	Sterimol/B3: 3.24936
Sterimol/B4: 5.94588	Sterimol/L: 15.0184

Surface and Volume Properties
Accessible surface: 468.211	Positive charged surface: 291.438	Negative charged surface: 176.773	Volume: 239
Hydrophobic surface: 218.319	Hydrophilic surface: 249.892

Pharmacophoric Properties
Hydrogen bond donors: 4	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.