MMsINC Database Search


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

MMsINC code: MMs03082919

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)C)c2ccccc2)C1=O

InChI:

InChI=1/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.365 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.48504	SlogP: 3.4294	Reactive groups: 0

Topological Properties
Globularity: 0.218364	Sterimol/B1: 2.34708	Sterimol/B2: 3.63371	Sterimol/B3: 5.42923
Sterimol/B4: 8.6006	Sterimol/L: 13.9687

Surface and Volume Properties
Accessible surface: 525.708	Positive charged surface: 318.185	Negative charged surface: 207.523	Volume: 295.375
Hydrophobic surface: 410.236	Hydrophilic surface: 115.472

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

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.