MMsINC Database Search


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MMsINC code: MMs00777812

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)CC

InChI:

InChI=1/C11H14N2O4/c1-3-17-7-11(14)12-10-5-4-9(13(15)16)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4185 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -3.00752	SlogP: 1.87822	Reactive groups: 0

Topological Properties
Globularity: 0.020257	Sterimol/B1: 2.53665	Sterimol/B2: 3.15727	Sterimol/B3: 3.62509
Sterimol/B4: 5.41472	Sterimol/L: 16.1953

Surface and Volume Properties
Accessible surface: 474.471	Positive charged surface: 275.653	Negative charged surface: 198.817	Volume: 219
Hydrophobic surface: 323.491	Hydrophilic surface: 150.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.