MMsINC Database Search


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MMsINC code: MMs00614512

Type: Neutral
Formula: C₂₂H₁₉O₃+

SMILES:

[o+]1c2c(ccc3c2cccc3)c(OCC)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C22H19O3/c1-3-24-21-14-20(16-8-11-17(23-2)12-9-16)25-22-18-7-5-4-6-15(18)10-13-19(21)22/h4-14H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.772 kcal/mol

Physical Properties
Molecular Weight: 331.391 g/mol	logS: -7.80549	SlogP: 5.9414	Reactive groups: 0

Topological Properties
Globularity: 0.00800093	Sterimol/B1: 2.15377	Sterimol/B2: 2.37562	Sterimol/B3: 2.38267
Sterimol/B4: 11.8115	Sterimol/L: 16.7663

Surface and Volume Properties
Accessible surface: 596.159	Positive charged surface: 360.54	Negative charged surface: 213.727	Volume: 328.25
Hydrophobic surface: 543.66	Hydrophilic surface: 52.499

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.