MMsINC Database Search


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MMsINC code: MMs00008230

Type: Neutral
Formula: C₁₅H₁₁O₄+

SMILES:

[o+]1c2c(ccc1-c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0411 kcal/mol

Physical Properties
Molecular Weight: 255.249 g/mol	logS: -4.41379	SlogP: 3.4977	Reactive groups: 0

Topological Properties
Globularity: 0.00563229	Sterimol/B1: 2.139	Sterimol/B2: 2.22337	Sterimol/B3: 3.15207
Sterimol/B4: 5.66318	Sterimol/L: 14.6173

Surface and Volume Properties
Accessible surface: 460.792	Positive charged surface: 257.724	Negative charged surface: 191.997	Volume: 231.375
Hydrophobic surface: 297.019	Hydrophilic surface: 163.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.