MMsINC Database Search


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MMsINC code: MMs02617251

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C1NCC(C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2879 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.39986	SlogP: 1.19997	Reactive groups: 0

Topological Properties
Globularity: 0.0970579	Sterimol/B1: 2.46004	Sterimol/B2: 3.41692	Sterimol/B3: 3.61409
Sterimol/B4: 6.60648	Sterimol/L: 13.8341

Surface and Volume Properties
Accessible surface: 440.572	Positive charged surface: 249.064	Negative charged surface: 191.507	Volume: 224.125
Hydrophobic surface: 258.269	Hydrophilic surface: 182.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.