MMsINC Database Search


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MMsINC code: MMs02288950

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

O1c2c(C(=O)C3=Cc4c(OC13O)cccc4)c(O)cc(O)c2

InChI:

InChI=1/C16H10O6/c17-9-6-11(18)14-13(7-9)22-16(20)10(15(14)19)5-8-3-1-2-4-12(8)21-16/h1-7,17-18,20H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1547 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -3.55702	SlogP: 1.795	Reactive groups: 1

Topological Properties
Globularity: 0.0475309	Sterimol/B1: 2.32738	Sterimol/B2: 3.84828	Sterimol/B3: 4.50015
Sterimol/B4: 4.58891	Sterimol/L: 14.5795

Surface and Volume Properties
Accessible surface: 488.483	Positive charged surface: 269.795	Negative charged surface: 218.688	Volume: 248.125
Hydrophobic surface: 305.167	Hydrophilic surface: 183.316

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.