MMsINC Database Search


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MMsINC code: MMs00791584

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1[N+](=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-7-8-13(9-12(11)2)22-10-16(19)17-14-5-3-4-6-15(14)18(20)21/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)=107.515 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.16976	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0127406	Sterimol/B1: 2.38138	Sterimol/B2: 3.19538	Sterimol/B3: 3.66216
Sterimol/B4: 5.43685	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 548.552	Positive charged surface: 287.241	Negative charged surface: 261.311	Volume: 278
Hydrophobic surface: 431.884	Hydrophilic surface: 116.668

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.