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MMsINC code: MMs02120360

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6496 kcal/mol

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

Topological Properties
Globularity: 0.147161	Sterimol/B1: 2.58539	Sterimol/B2: 3.1374	Sterimol/B3: 4.52817
Sterimol/B4: 6.63678	Sterimol/L: 12.5863

Surface and Volume Properties
Accessible surface: 444.769	Positive charged surface: 239.987	Negative charged surface: 204.782	Volume: 215.625
Hydrophobic surface: 264.038	Hydrophilic surface: 180.731

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

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Ions/Tautomers related molecules

MMs02120361
KEYORGANICS-ZINC04054768