MMsINC Database Search


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MMsINC code: MMs00104532

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C16H14N2O5/c19-16(11-5-7-12(8-6-11)18(20)21)17-9-13-10-22-14-3-1-2-4-15(14)23-13/h1-8,13H,9-10H2,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7636 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.36518	SlogP: 2.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0237747	Sterimol/B1: 2.72686	Sterimol/B2: 3.02726	Sterimol/B3: 3.17439
Sterimol/B4: 6.33019	Sterimol/L: 17.4539

Surface and Volume Properties
Accessible surface: 554.237	Positive charged surface: 289.659	Negative charged surface: 264.577	Volume: 276.25
Hydrophobic surface: 414.58	Hydrophilic surface: 139.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.