MMsINC Database Search


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

MMsINC code: MMs03285304

Type: Neutral
Formula: C₂₈H₁₉O₂+

SMILES:

[o+]1c-2c(COc3c-2c2c(cc3)cccc2)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H19O2/c1-3-9-19(10-4-1)23-17-26(21-12-5-2-6-13-21)30-28-24(23)18-29-25-16-15-20-11-7-8-14-22(20)27(25)28/h1-17H,18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.193 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -10.5252	SlogP: 7.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0341084	Sterimol/B1: 3.07247	Sterimol/B2: 3.23515	Sterimol/B3: 5.54496
Sterimol/B4: 8.89534	Sterimol/L: 16.608

Surface and Volume Properties
Accessible surface: 624.068	Positive charged surface: 316.041	Negative charged surface: 282.862	Volume: 380
Hydrophobic surface: 590.626	Hydrophilic surface: 33.442

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.