MMsINC Database Search


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MMsINC code: MMs00050698

Type: Neutral
Formula: C₂₈H₂₃O+

SMILES:

[o+]1c-2c(CCc3c-2cccc3)c(c2CCc3c(-c12)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C28H23O/c1-18-10-12-21(13-11-18)26-24-16-14-19-6-2-4-8-22(19)27(24)29-28-23-9-5-3-7-20(23)15-17-25(26)28/h2-13H,14-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.5 kcal/mol

Physical Properties
Molecular Weight: 375.491 g/mol	logS: -10.0131	SlogP: 7.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0542524	Sterimol/B1: 3.30441	Sterimol/B2: 3.37211	Sterimol/B3: 7.12789
Sterimol/B4: 7.17538	Sterimol/L: 15.3091

Surface and Volume Properties
Accessible surface: 638.306	Positive charged surface: 377.968	Negative charged surface: 249.069	Volume: 384
Hydrophobic surface: 625.09	Hydrophilic surface: 13.216

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

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Ions/Tautomers related molecules: no related molecules available.