MMsINC Database Search


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

MMsINC code: MMs00800054

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O1C(CN(CC1C)CCOCCOc1ccccc1C(=O)CC)C

InChI:

InChI=1/C19H29NO4/c1-4-18(21)17-7-5-6-8-19(17)23-12-11-22-10-9-20-13-15(2)24-16(3)14-20/h5-8,15-16H,4,9-14H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.803 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -2.93573	SlogP: 2.7839	Reactive groups: 0

Topological Properties
Globularity: 0.14965	Sterimol/B1: 2.27158	Sterimol/B2: 3.55345	Sterimol/B3: 6.00899
Sterimol/B4: 8.18364	Sterimol/L: 15.9503

Surface and Volume Properties
Accessible surface: 671.005	Positive charged surface: 511.408	Negative charged surface: 159.596	Volume: 349
Hydrophobic surface: 570.63	Hydrophilic surface: 100.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00800055
CHEMBRIDGE-ZINC04842710