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MMsINC code: MMs01275919

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

OC(CNCC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18N2O4/c19-15(12-4-2-1-3-5-12)10-17-11-16(20)13-6-8-14(9-7-13)18(21)22/h1-9,15-17,19-20H,10-11H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1652 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.27843	SlogP: 2.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0716385	Sterimol/B1: 2.74332	Sterimol/B2: 3.1512	Sterimol/B3: 4.61903
Sterimol/B4: 4.96214	Sterimol/L: 17.8757

Surface and Volume Properties
Accessible surface: 561.207	Positive charged surface: 291.324	Negative charged surface: 269.883	Volume: 286.875
Hydrophobic surface: 391.709	Hydrophilic surface: 169.498

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.