MMsINC Database Search


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MMsINC code: MMs02254439

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OCC(NC(=O)\C=C\c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C13H16N2O4/c1-2-11(9-16)14-13(17)8-7-10-5-3-4-6-12(10)15(18)19/h3-8,11,16H,2,9H2,1H3,(H,14,17)/b8-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.883 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.1535	SlogP: 1.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0693057	Sterimol/B1: 2.45545	Sterimol/B2: 2.69097	Sterimol/B3: 5.37451
Sterimol/B4: 6.32007	Sterimol/L: 14.6514

Surface and Volume Properties
Accessible surface: 501.296	Positive charged surface: 280.389	Negative charged surface: 220.907	Volume: 249.25
Hydrophobic surface: 322.56	Hydrophilic surface: 178.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.