MMsINC Database Search


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

MMsINC code: MMs03378846

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(ccc3c1c(cc1c3cccc1)C)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.02 kcal/mol

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

Topological Properties
Globularity: 0.0594642	Sterimol/B1: 2.31064	Sterimol/B2: 3.04185	Sterimol/B3: 3.88675
Sterimol/B4: 7.47648	Sterimol/L: 14.8324

Surface and Volume Properties
Accessible surface: 487.812	Positive charged surface: 275.073	Negative charged surface: 193.133	Volume: 275.625
Hydrophobic surface: 382.96	Hydrophilic surface: 104.852

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.