MMsINC Database Search


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MMsINC code: MMs01074778

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O(C(=O)C)c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H14N2O5/c1-10-7-8-12(18(21)22)9-14(10)17-16(20)13-5-3-4-6-15(13)23-11(2)19/h3-9H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.95 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.65909	SlogP: 3.08082	Reactive groups: 0

Topological Properties
Globularity: 0.0753074	Sterimol/B1: 2.59934	Sterimol/B2: 2.60543	Sterimol/B3: 4.49493
Sterimol/B4: 8.05991	Sterimol/L: 13.794

Surface and Volume Properties
Accessible surface: 542.894	Positive charged surface: 262.978	Negative charged surface: 279.916	Volume: 280.625
Hydrophobic surface: 411.656	Hydrophilic surface: 131.238

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.