MMsINC Database Search


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

MMsINC code: MMs02406153

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC2[N+]([O-])(C(C1)CC2)C

InChI:

InChI=1/C16H21NO4/c1-17(20)12-7-8-13(17)10-14(9-12)21-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.138 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.90001	SlogP: 1.9965	Reactive groups: 0

Topological Properties
Globularity: 0.13241	Sterimol/B1: 2.71992	Sterimol/B2: 3.48925	Sterimol/B3: 4.13408
Sterimol/B4: 6.15446	Sterimol/L: 13.4864

Surface and Volume Properties
Accessible surface: 509.479	Positive charged surface: 337.959	Negative charged surface: 171.521	Volume: 279.25
Hydrophobic surface: 417.715	Hydrophilic surface: 91.764

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

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.