MMsINC Database Search


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

MMsINC code: MMs01953641

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC(=O)C1C2N(CCCCC2)c2c(C1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H18N2O4/c18-15(19)12-9-10-8-11(17(20)21)5-6-13(10)16-7-3-1-2-4-14(12)16/h5-6,8,12,14H,1-4,7,9H2,(H,18,19)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.174 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.99463	SlogP: 2.60067	Reactive groups: 0

Topological Properties
Globularity: 0.139672	Sterimol/B1: 2.42913	Sterimol/B2: 3.65521	Sterimol/B3: 3.75261
Sterimol/B4: 6.93586	Sterimol/L: 13.5809

Surface and Volume Properties
Accessible surface: 477.06	Positive charged surface: 282.779	Negative charged surface: 194.28	Volume: 261.375
Hydrophobic surface: 313.46	Hydrophilic surface: 163.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.