MMsINC Database Search


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MMsINC code: MMs02578683

Type: Neutral
Formula: C₁₉H₁₉O₂+

SMILES:

[o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1ccccc1

InChI:

InChI=1/C19H19O2/c1-3-14-10-11-17-16(12-14)19(20-4-2)13-18(21-17)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2954 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -6.86637	SlogP: 5.34197	Reactive groups: 0

Topological Properties
Globularity: 0.0253453	Sterimol/B1: 2.0483	Sterimol/B2: 3.45646	Sterimol/B3: 3.91544
Sterimol/B4: 8.09608	Sterimol/L: 16.1266

Surface and Volume Properties
Accessible surface: 550.961	Positive charged surface: 339.602	Negative charged surface: 201.002	Volume: 289.25
Hydrophobic surface: 484.999	Hydrophilic surface: 65.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.