MMsINC Database Search


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

MMsINC code: MMs02337472

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O1C2CCC1CN(C2)CCCOC(=O)c1ccccc1

InChI:

InChI=1/C16H21NO3/c18-16(13-5-2-1-3-6-13)19-10-4-9-17-11-14-7-8-15(12-17)20-14/h1-3,5-6,14-15H,4,7-12H2/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5014 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.71013	SlogP: 2.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0369354	Sterimol/B1: 3.1983	Sterimol/B2: 3.36475	Sterimol/B3: 3.65077
Sterimol/B4: 5.25475	Sterimol/L: 17.0044

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 379.8	Negative charged surface: 158.682	Volume: 275.25
Hydrophobic surface: 473.12	Hydrophilic surface: 65.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02337473
NCID-ZINC01710291