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MMsINC code: MMs01275920

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.64 kcal/mol

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

Topological Properties
Globularity: 0.0741191	Sterimol/B1: 2.45654	Sterimol/B2: 3.5903	Sterimol/B3: 3.85117
Sterimol/B4: 5.37007	Sterimol/L: 17.8892

Surface and Volume Properties
Accessible surface: 558.041	Positive charged surface: 291.273	Negative charged surface: 266.768	Volume: 284.25
Hydrophobic surface: 386.154	Hydrophilic surface: 171.887

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.