MMsINC Database Search


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

MMsINC code: MMs03378584

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(cc3c(ccc4c3cccc4)c1C)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-11-7-6-10-4-2-3-5-12(10)13(11)8-14-15(9)18-19(22-18)17(21)16(14)20/h2-8,16-21H,1H3/t16-,17+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.843 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.59692	SlogP: 3.34022	Reactive groups: 1

Topological Properties
Globularity: 0.0604489	Sterimol/B1: 2.10311	Sterimol/B2: 3.60323	Sterimol/B3: 3.80392
Sterimol/B4: 7.60882	Sterimol/L: 14.1956

Surface and Volume Properties
Accessible surface: 489.195	Positive charged surface: 276.407	Negative charged surface: 190.983	Volume: 276.375
Hydrophobic surface: 384.981	Hydrophilic surface: 104.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.