MMsINC Database Search


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MMsINC code: MMs02992211

Type: Neutral
Formula: C₂₅H₂₁O₃+

SMILES:

[o+]1c(cc(cc1-c1ccccc1)-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C25H21O3/c1-26-22-12-8-18(9-13-22)21-16-24(19-6-4-3-5-7-19)28-25(17-21)20-10-14-23(27-2)15-11-20/h3-17H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.242 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -8.57528	SlogP: 6.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0043805	Sterimol/B1: 2.37526	Sterimol/B2: 2.37557	Sterimol/B3: 3.82736
Sterimol/B4: 11.6523	Sterimol/L: 17.0795

Surface and Volume Properties
Accessible surface: 662.98	Positive charged surface: 376.641	Negative charged surface: 264.197	Volume: 371.25
Hydrophobic surface: 624.996	Hydrophilic surface: 37.984

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.