MMsINC Database Search


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MMsINC code: MMs02322417

Type: Neutral
Formula: C₁₆H₁₃O₄+

SMILES:

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

InChI:

InChI=1/C16H12O4/c1-19-12-4-2-10(3-5-12)15-7-6-13-14(18)8-11(17)9-16(13)20-15/h2-9H,1H3,(H-,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9618 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -4.82612	SlogP: 3.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0056307	Sterimol/B1: 2.37335	Sterimol/B2: 2.37647	Sterimol/B3: 4.2945
Sterimol/B4: 4.40004	Sterimol/L: 16.2283

Surface and Volume Properties
Accessible surface: 492.755	Positive charged surface: 300.665	Negative charged surface: 181.019	Volume: 249.625
Hydrophobic surface: 368.187	Hydrophilic surface: 124.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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.