MMsINC Database Search


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

MMsINC code: MMs02617075

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C1(NCCC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O4/c15-11(16)12(6-1-7-13-12)8-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3122 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.5253	SlogP: 1.34407	Reactive groups: 0

Topological Properties
Globularity: 0.133263	Sterimol/B1: 2.65212	Sterimol/B2: 2.822	Sterimol/B3: 4.19251
Sterimol/B4: 5.62019	Sterimol/L: 13.5096

Surface and Volume Properties
Accessible surface: 433.68	Positive charged surface: 244.968	Negative charged surface: 188.712	Volume: 223.75
Hydrophobic surface: 276.098	Hydrophilic surface: 157.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.