MMsINC Database Search


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MMsINC code: MMs01485592

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1cc(ccc1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5251 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.21106	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0147496	Sterimol/B1: 2.30291	Sterimol/B2: 2.30507	Sterimol/B3: 3.4114
Sterimol/B4: 6.06901	Sterimol/L: 19.3028

Surface and Volume Properties
Accessible surface: 558.462	Positive charged surface: 300.206	Negative charged surface: 258.256	Volume: 279
Hydrophobic surface: 397.98	Hydrophilic surface: 160.482

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.