MMsINC Database Search


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MMsINC code: MMs01600538

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O5/c1-9-15(11(3)19)10(2)17-16(9)13(20)8-23-14-7-5-4-6-12(14)18(21)22/h4-7,17H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.33 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.70701	SlogP: 3.00404	Reactive groups: 0

Topological Properties
Globularity: 0.0208101	Sterimol/B1: 2.27586	Sterimol/B2: 2.87919	Sterimol/B3: 3.54513
Sterimol/B4: 7.26905	Sterimol/L: 16.5225

Surface and Volume Properties
Accessible surface: 552.263	Positive charged surface: 287.146	Negative charged surface: 265.117	Volume: 288.5
Hydrophobic surface: 393.133	Hydrophilic surface: 159.13

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.