MMsINC Database Search


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MMsINC code: MMs01224177

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H16N2O5/c1-3-23-14-7-5-4-6-12(14)17-16(19)11-8-9-15(22-2)13(10-11)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)=108.867 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.57307	SlogP: 3.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0228308	Sterimol/B1: 2.09032	Sterimol/B2: 2.41887	Sterimol/B3: 3.50583
Sterimol/B4: 8.8416	Sterimol/L: 15.3143

Surface and Volume Properties
Accessible surface: 562.523	Positive charged surface: 339.095	Negative charged surface: 223.428	Volume: 287.25
Hydrophobic surface: 420.174	Hydrophilic surface: 142.349

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.