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MMsINC code: MMs02192127

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

OC(CNC(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-11-9-13(7-8-14(11)18(21)22)16(20)17-10-15(19)12-5-3-2-4-6-12/h2-9,15,19H,10H2,1H3,(H,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.647 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.04707	SlogP: 2.46212	Reactive groups: 0

Topological Properties
Globularity: 0.0440521	Sterimol/B1: 2.3922	Sterimol/B2: 3.57672	Sterimol/B3: 3.69957
Sterimol/B4: 5.76566	Sterimol/L: 17.9671

Surface and Volume Properties
Accessible surface: 540.465	Positive charged surface: 272.182	Negative charged surface: 268.283	Volume: 279.125
Hydrophobic surface: 386.647	Hydrophilic surface: 153.818

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.