MMsINC Database Search


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MMsINC code: MMs03192976

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1C

InChI:

InChI=1/C16H16N2O4/c1-11-5-3-4-6-15(11)22-10-16(19)17-14-8-7-13(18(20)21)9-12(14)2/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.763 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.54286	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0157267	Sterimol/B1: 2.14911	Sterimol/B2: 2.56666	Sterimol/B3: 3.18487
Sterimol/B4: 6.9087	Sterimol/L: 17.8541

Surface and Volume Properties
Accessible surface: 551.092	Positive charged surface: 287.22	Negative charged surface: 263.871	Volume: 278.75
Hydrophobic surface: 431.342	Hydrophilic surface: 119.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.