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MMsINC code: MMs00795221

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C)c1ccccc1C

InChI:

InChI=1/C16H16N2O4/c1-11-5-3-4-6-15(11)22-12(2)16(19)17-13-7-9-14(10-8-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.673 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.7096	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0423804	Sterimol/B1: 2.21847	Sterimol/B2: 2.68164	Sterimol/B3: 4.19243
Sterimol/B4: 6.60083	Sterimol/L: 17.6929

Surface and Volume Properties
Accessible surface: 546.399	Positive charged surface: 278.001	Negative charged surface: 268.398	Volume: 280.125
Hydrophobic surface: 410.148	Hydrophilic surface: 136.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.