MMsINC Database Search


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

MMsINC code: MMs03248722

Type: Neutral
Formula: C₁₈H₁₅O₂+

SMILES:

[o+]1c-2c(CCc3cc(OC)ccc-23)cc2c1cccc2

InChI:

InChI=1/C18H15O2/c1-19-15-8-9-16-12(11-15)6-7-14-10-13-4-2-3-5-17(13)20-18(14)16/h2-5,8-11H,6-7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2972 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -6.08237	SlogP: 4.48804	Reactive groups: 0

Topological Properties
Globularity: 0.0166559	Sterimol/B1: 2.85492	Sterimol/B2: 3.06603	Sterimol/B3: 3.20079
Sterimol/B4: 6.40055	Sterimol/L: 15.9885

Surface and Volume Properties
Accessible surface: 485.83	Positive charged surface: 314.452	Negative charged surface: 161.98	Volume: 259.75
Hydrophobic surface: 458.609	Hydrophilic surface: 27.221

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.