MMsINC Database Search


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MMsINC code: MMs01287510

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2529 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.20099	SlogP: 2.72867	Reactive groups: 0

Topological Properties
Globularity: 0.0292515	Sterimol/B1: 2.80214	Sterimol/B2: 2.9906	Sterimol/B3: 3.79522
Sterimol/B4: 4.81989	Sterimol/L: 19.6467

Surface and Volume Properties
Accessible surface: 566.244	Positive charged surface: 328.632	Negative charged surface: 237.611	Volume: 282.875
Hydrophobic surface: 426.376	Hydrophilic surface: 139.868

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.