MMsINC Database Search


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MMsINC code: MMs00311478

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0508 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.9006	SlogP: 1.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0146013	Sterimol/B1: 2.37538	Sterimol/B2: 2.37626	Sterimol/B3: 3.43809
Sterimol/B4: 5.66111	Sterimol/L: 15.0855

Surface and Volume Properties
Accessible surface: 458.142	Positive charged surface: 285.904	Negative charged surface: 172.238	Volume: 219.25
Hydrophobic surface: 312.85	Hydrophilic surface: 145.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.