MMsINC Database Search


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

MMsINC code: MMs00521580

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)C2CCCCCC2)cc1

InChI:

InChI=1/C19H25NO3/c1-3-23-19(22)18-13(2)20(14-8-6-4-5-7-9-14)17-11-10-15(21)12-16(17)18/h10-12,14,21H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2729 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -4.21553	SlogP: 4.82282	Reactive groups: 0

Topological Properties
Globularity: 0.103785	Sterimol/B1: 2.23358	Sterimol/B2: 3.03721	Sterimol/B3: 4.71134
Sterimol/B4: 8.92743	Sterimol/L: 15.4764

Surface and Volume Properties
Accessible surface: 582.014	Positive charged surface: 386.981	Negative charged surface: 189.333	Volume: 318
Hydrophobic surface: 473.304	Hydrophilic surface: 108.71

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.