MMsINC Database Search


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

MMsINC code: MMs00812594

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCC1CCCN(C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-10-12-2-1-7-14(9-12)8-11-3-5-13(6-4-11)15(17)18/h3-6,12,16H,1-2,7-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6686 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.47273	SlogP: 2.0655	Reactive groups: 0

Topological Properties
Globularity: 0.0881527	Sterimol/B1: 2.57075	Sterimol/B2: 3.8107	Sterimol/B3: 4.35867
Sterimol/B4: 4.48029	Sterimol/L: 15.5502

Surface and Volume Properties
Accessible surface: 476.607	Positive charged surface: 307.935	Negative charged surface: 168.671	Volume: 239.75
Hydrophobic surface: 338.267	Hydrophilic surface: 138.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00812595
CHEMBRIDGE-ZINC04948013