MMsINC Database Search


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

MMsINC code: MMs02120358

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC(=O)C(Nc1ccccc1[N+](=O)[O-])CCC

InChI:

InChI=1/C11H14N2O4/c1-2-5-9(11(14)15)12-8-6-3-4-7-10(8)13(16)17/h3-4,6-7,9,12H,2,5H2,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3109 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -3.01161	SlogP: 2.26	Reactive groups: 0

Topological Properties
Globularity: 0.180489	Sterimol/B1: 2.74633	Sterimol/B2: 3.55031	Sterimol/B3: 4.90941
Sterimol/B4: 6.5149	Sterimol/L: 12.5789

Surface and Volume Properties
Accessible surface: 450.52	Positive charged surface: 242.435	Negative charged surface: 208.085	Volume: 219.125
Hydrophobic surface: 268.226	Hydrophilic surface: 182.294

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02120359
KEYORGANICS-ZINC04054766