MMsINC Database Search


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

MMsINC code: MMs02996988

Type: Neutral
Formula: C₂₅H₁₇O₂+

SMILES:

[o+]1c2c(ccc3c2cccc3O)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16O2/c26-23-13-7-12-20-19(23)14-15-21-22(17-8-3-1-4-9-17)16-24(27-25(20)21)18-10-5-2-6-11-18/h1-16H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.215 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -9.44195	SlogP: 6.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0326186	Sterimol/B1: 2.4235	Sterimol/B2: 3.06504	Sterimol/B3: 3.07837
Sterimol/B4: 11.9126	Sterimol/L: 14.4024

Surface and Volume Properties
Accessible surface: 598.367	Positive charged surface: 299.547	Negative charged surface: 274.33	Volume: 346.75
Hydrophobic surface: 537.035	Hydrophilic surface: 61.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.