MMsINC Database Search


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

MMsINC code: MMs00694878

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1c2cc(OC\C=C(/CCC=C(C)C)\C)ccc2C=CC1=O

InChI:

InChI=1/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0431 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.83227	SlogP: 4.6903	Reactive groups: 0

Topological Properties
Globularity: 0.0225823	Sterimol/B1: 2.86255	Sterimol/B2: 2.91974	Sterimol/B3: 3.44485
Sterimol/B4: 7.17543	Sterimol/L: 19.1889

Surface and Volume Properties
Accessible surface: 603.182	Positive charged surface: 364.733	Negative charged surface: 238.45	Volume: 309.625
Hydrophobic surface: 497.158	Hydrophilic surface: 106.024

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.