MMsINC Database Search


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MMsINC code: MMs01247300

Type: Neutral
Formula: C₁₉H₁₉O₃+

SMILES:

[o+]1c2c(cc(cc2)C)c(OCC)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C19H19O3/c1-4-21-19-12-18(14-6-8-15(20-3)9-7-14)22-17-10-5-13(2)11-16(17)19/h5-12H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6442 kcal/mol

Physical Properties
Molecular Weight: 295.358 g/mol	logS: -6.40153	SlogP: 5.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0102384	Sterimol/B1: 2.3623	Sterimol/B2: 2.38165	Sterimol/B3: 2.50284
Sterimol/B4: 9.69585	Sterimol/L: 17.0741

Surface and Volume Properties
Accessible surface: 571.544	Positive charged surface: 372.596	Negative charged surface: 187.287	Volume: 299
Hydrophobic surface: 518.792	Hydrophilic surface: 52.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.