MMsINC Database Search


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MMsINC code: MMs03342557

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-12(14-5-3-2-4-6-14)17-16(19)22-11-13-7-9-15(10-8-13)18(20)21/h2-10,12H,11H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5482 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.49317	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0667384	Sterimol/B1: 2.27948	Sterimol/B2: 2.46564	Sterimol/B3: 4.66644
Sterimol/B4: 6.42883	Sterimol/L: 17.4219

Surface and Volume Properties
Accessible surface: 561.712	Positive charged surface: 286.28	Negative charged surface: 275.432	Volume: 281.625
Hydrophobic surface: 402.548	Hydrophilic surface: 159.164

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