MMsINC Database Search


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

MMsINC code: MMs02560542

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(C(=O)C(OC)=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C19H18O3/c1-11-5-7-14(8-6-11)18-19(21-4)17(20)16-13(3)9-12(2)10-15(16)22-18/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.601 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -6.05666	SlogP: 4.20216	Reactive groups: 1

Topological Properties
Globularity: 0.045422	Sterimol/B1: 3.12151	Sterimol/B2: 3.24863	Sterimol/B3: 3.86913
Sterimol/B4: 6.27824	Sterimol/L: 15.4785

Surface and Volume Properties
Accessible surface: 542.204	Positive charged surface: 358.863	Negative charged surface: 183.341	Volume: 294.25
Hydrophobic surface: 512.224	Hydrophilic surface: 29.98

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

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.