MMsINC Database Search


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

MMsINC code: MMs01262754

Type: Neutral
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C1N2C(CC1)(c1[nH]c3c(c1CC2C(=O)[O-])cccc3)C

InChI:

InChI=1/C16H16N2O3/c1-16-7-6-13(19)18(16)12(15(20)21)8-10-9-4-2-3-5-11(9)17-14(10)16/h2-5,12,17H,6-8H2,1H3,(H,20,21)/p-1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0906 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -2.86774	SlogP: 0.99157	Reactive groups: 0

Topological Properties
Globularity: 0.121096	Sterimol/B1: 2.27785	Sterimol/B2: 2.91582	Sterimol/B3: 5.27065
Sterimol/B4: 7.00676	Sterimol/L: 12.9465

Surface and Volume Properties
Accessible surface: 476.626	Positive charged surface: 262.983	Negative charged surface: 208.672	Volume: 260.5
Hydrophobic surface: 335.388	Hydrophilic surface: 141.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01262755
ENAMINE-ZINC02631690