MMsINC Database Search


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

MMsINC code: MMs00594297

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OCC)c2C)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C19H18O3/c1-4-21-16-11-10-15-18(20)17(14-8-6-5-7-9-14)13(3)22-19(15)12(16)2/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5405 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.1035	SlogP: 4.40002	Reactive groups: 1

Topological Properties
Globularity: 0.0358583	Sterimol/B1: 3.31899	Sterimol/B2: 3.33177	Sterimol/B3: 4.08755
Sterimol/B4: 4.95794	Sterimol/L: 17.6821

Surface and Volume Properties
Accessible surface: 552.726	Positive charged surface: 342.299	Negative charged surface: 210.427	Volume: 293.625
Hydrophobic surface: 496.605	Hydrophilic surface: 56.121

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.