MMsINC Database Search


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MMsINC code: MMs00419273

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C16H16N2O4/c1-3-22-15-7-5-4-6-13(15)16(19)17-14-9-8-12(18(20)21)10-11(14)2/h4-10H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.641 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.68316	SlogP: 3.55422	Reactive groups: 0

Topological Properties
Globularity: 0.0255804	Sterimol/B1: 1.97614	Sterimol/B2: 2.49061	Sterimol/B3: 3.16309
Sterimol/B4: 8.78926	Sterimol/L: 15.0103

Surface and Volume Properties
Accessible surface: 539.003	Positive charged surface: 292.081	Negative charged surface: 246.922	Volume: 278.5
Hydrophobic surface: 408.988	Hydrophilic surface: 130.015

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.