MMsINC Database Search


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

MMsINC code: MMs02994534

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O=C1N(CC1(C)C)C(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C16H21NO3/c1-4-20-14(18)13(10-12-8-6-5-7-9-12)17-11-16(2,3)15(17)19/h5-9,13H,4,10-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0553 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.65617	SlogP: 2.02917	Reactive groups: 0

Topological Properties
Globularity: 0.0937594	Sterimol/B1: 3.55862	Sterimol/B2: 3.56233	Sterimol/B3: 5.87411
Sterimol/B4: 6.14186	Sterimol/L: 13.5546

Surface and Volume Properties
Accessible surface: 519.185	Positive charged surface: 318.784	Negative charged surface: 176.797	Volume: 282
Hydrophobic surface: 402.066	Hydrophilic surface: 117.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.