MMsINC Database Search


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MMsINC code: MMs03236977

Type: Neutral
Formula: C₂₂H₂₃O₂+

SMILES:

[o+]1c-2c(CCc3cc(OC)ccc-23)c(c2c1cccc2)CCCC

InChI:

InChI=1/C22H23O2/c1-3-4-7-18-19-8-5-6-9-21(19)24-22-17-13-11-16(23-2)14-15(17)10-12-20(18)22/h5-6,8-9,11,13-14H,3-4,7,10,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3977 kcal/mol

Physical Properties
Molecular Weight: 319.424 g/mol	logS: -8.10195	SlogP: 5.83061	Reactive groups: 0

Topological Properties
Globularity: 0.0399485	Sterimol/B1: 2.10602	Sterimol/B2: 2.16453	Sterimol/B3: 4.54334
Sterimol/B4: 9.56876	Sterimol/L: 16.9211

Surface and Volume Properties
Accessible surface: 588.363	Positive charged surface: 393.84	Negative charged surface: 184.613	Volume: 329
Hydrophobic surface: 538.084	Hydrophilic surface: 50.279

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.