MMsINC Database Search


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MMsINC code: MMs00588108

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.662 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.29999	SlogP: 3.10822	Reactive groups: 0

Topological Properties
Globularity: 0.116136	Sterimol/B1: 2.61422	Sterimol/B2: 3.10569	Sterimol/B3: 5.00907
Sterimol/B4: 5.66586	Sterimol/L: 16.0535

Surface and Volume Properties
Accessible surface: 531.728	Positive charged surface: 310.714	Negative charged surface: 221.015	Volume: 279.75
Hydrophobic surface: 424.656	Hydrophilic surface: 107.072

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.