MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02992269

Type: Neutral
Formula: C₂₁H₁₅O+

SMILES:

[o+]1c(c2c(cc1-c1ccccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H15O/c1-3-9-16(10-4-1)20-15-18-13-7-8-14-19(18)21(22-20)17-11-5-2-6-12-17/h1-15H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.098 kcal/mol

Physical Properties
Molecular Weight: 283.35 g/mol	logS: -7.92602	SlogP: 6.0479	Reactive groups: 0

Topological Properties
Globularity: 0.0365317	Sterimol/B1: 2.92695	Sterimol/B2: 3.24158	Sterimol/B3: 4.1478
Sterimol/B4: 7.8743	Sterimol/L: 13.8935

Surface and Volume Properties
Accessible surface: 532.718	Positive charged surface: 265.622	Negative charged surface: 248.636	Volume: 289.5
Hydrophobic surface: 519.921	Hydrophilic surface: 12.797

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.