MMsINC Database Search


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

MMsINC code: MMs00607458

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1c2cc(O)c(cc2C=CC1=O)CC=1CC(CCC=1C)(C)C

InChI:

InChI=1/C19H22O3/c1-12-6-7-19(2,3)11-15(12)9-14-8-13-4-5-18(21)22-17(13)10-16(14)20/h4-5,8,10,20H,6-7,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.9 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.89035	SlogP: 4.39347	Reactive groups: 0

Topological Properties
Globularity: 0.179009	Sterimol/B1: 2.14977	Sterimol/B2: 3.69696	Sterimol/B3: 4.69973
Sterimol/B4: 7.34914	Sterimol/L: 14.1252

Surface and Volume Properties
Accessible surface: 517.297	Positive charged surface: 336.748	Negative charged surface: 180.548	Volume: 296.25
Hydrophobic surface: 378.865	Hydrophilic surface: 138.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.