MMsINC Database Search


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MMsINC code: MMs00591526

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)Nc1cc(ccc1OC)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O5/c1-11-7-8-14(22-2)12(9-11)17-16(19)10-23-15-6-4-3-5-13(15)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.007 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.74622	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0188235	Sterimol/B1: 1.98082	Sterimol/B2: 2.26246	Sterimol/B3: 3.33669
Sterimol/B4: 8.85655	Sterimol/L: 16.185

Surface and Volume Properties
Accessible surface: 563.311	Positive charged surface: 341.19	Negative charged surface: 222.121	Volume: 287.125
Hydrophobic surface: 444.164	Hydrophilic surface: 119.147

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.