MMsINC Database Search


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MMsINC code: MMs00616189

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C16H16N2O4/c1-3-22-15-10-5-4-7-12(15)16(19)17-13-8-6-9-14(11(13)2)18(20)21/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)=108.553 kcal/mol

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

Topological Properties
Globularity: 0.0274265	Sterimol/B1: 1.969	Sterimol/B2: 2.39052	Sterimol/B3: 3.36239
Sterimol/B4: 8.61938	Sterimol/L: 15.0854

Surface and Volume Properties
Accessible surface: 533.827	Positive charged surface: 295.12	Negative charged surface: 238.707	Volume: 277.5
Hydrophobic surface: 414.952	Hydrophilic surface: 118.875

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.