MMsINC Database Search


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

MMsINC code: MMs00492322

Type: Neutral
Formula: C₁₉H₁₄O₂

SMILES:

O1c2c(c3c(cc2)cccc3)C(CC1=O)c1ccccc1

InChI:

InChI=1/C19H14O2/c20-18-12-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)10-11-17(19)21-18/h1-11,16H,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.706 kcal/mol

Physical Properties
Molecular Weight: 274.319 g/mol	logS: -5.72891	SlogP: 4.2808	Reactive groups: 0

Topological Properties
Globularity: 0.175464	Sterimol/B1: 3.28177	Sterimol/B2: 4.26573	Sterimol/B3: 4.94356
Sterimol/B4: 7.26943	Sterimol/L: 11.7856

Surface and Volume Properties
Accessible surface: 467.614	Positive charged surface: 250.202	Negative charged surface: 210.739	Volume: 265.375
Hydrophobic surface: 404.569	Hydrophilic surface: 63.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.