MMsINC Database Search


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

MMsINC code: MMs03858477

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CCCCC)C

InChI:

InChI=1/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8599 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -5.85518	SlogP: 3.8924	Reactive groups: 0

Topological Properties
Globularity: 0.100786	Sterimol/B1: 2.53768	Sterimol/B2: 5.16322	Sterimol/B3: 5.19956
Sterimol/B4: 5.29497	Sterimol/L: 15.8355

Surface and Volume Properties
Accessible surface: 517.506	Positive charged surface: 276.745	Negative charged surface: 240.761	Volume: 258.125
Hydrophobic surface: 281.7	Hydrophilic surface: 235.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.