MMsINC Database Search


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

MMsINC code: MMs00721843

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C19H29NO3/c1-14(2)7-6-8-15(3)20-19(21)12-10-16-9-11-17(22-4)18(13-16)23-5/h9-15H,6-8H2,1-5H3,(H,20,21)/b12-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3244 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -5.05466	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.0811289	Sterimol/B1: 2.40008	Sterimol/B2: 4.07994	Sterimol/B3: 4.44161
Sterimol/B4: 8.21955	Sterimol/L: 17.9971

Surface and Volume Properties
Accessible surface: 661.589	Positive charged surface: 487.985	Negative charged surface: 173.604	Volume: 343.125
Hydrophobic surface: 543.817	Hydrophilic surface: 117.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.