MMsINC Database Search


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MMsINC code: MMs02275396

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(Cc1[n+]([O-])cccc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C16H16N2O3/c1-11-6-7-13(9-12(11)2)17-16(20)15(19)10-14-5-3-4-8-18(14)21/h3-9H,10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7007 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.9236	SlogP: 1.68711	Reactive groups: 0

Topological Properties
Globularity: 0.0183251	Sterimol/B1: 2.73821	Sterimol/B2: 3.19711	Sterimol/B3: 4.14256
Sterimol/B4: 4.46383	Sterimol/L: 17.332

Surface and Volume Properties
Accessible surface: 534.064	Positive charged surface: 295.022	Negative charged surface: 239.043	Volume: 271
Hydrophobic surface: 438.596	Hydrophilic surface: 95.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.