MMsINC Database Search


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MMsINC code: MMs00584230

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(CC(=O)NCCC=1CCCCC=1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O4/c19-16(17-11-10-13-4-2-1-3-5-13)12-22-15-8-6-14(7-9-15)18(20)21/h4,6-9H,1-3,5,10-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.696 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -4.36541	SlogP: 2.9803	Reactive groups: 0

Topological Properties
Globularity: 0.0292071	Sterimol/B1: 2.84139	Sterimol/B2: 3.27403	Sterimol/B3: 3.60377
Sterimol/B4: 4.80906	Sterimol/L: 20.3961

Surface and Volume Properties
Accessible surface: 582.214	Positive charged surface: 352.367	Negative charged surface: 229.848	Volume: 292.625
Hydrophobic surface: 427.209	Hydrophilic surface: 155.005

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.