MMsINC Database Search


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MMsINC code: MMs00756574

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C13H16N2O4/c16-13(17)10-5-6-11(12(9-10)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.175 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.02784	SlogP: 2.6734	Reactive groups: 0

Topological Properties
Globularity: 0.126249	Sterimol/B1: 2.40867	Sterimol/B2: 3.71636	Sterimol/B3: 4.05036
Sterimol/B4: 6.50136	Sterimol/L: 13.9583

Surface and Volume Properties
Accessible surface: 448.997	Positive charged surface: 279.07	Negative charged surface: 169.926	Volume: 237.75
Hydrophobic surface: 286.917	Hydrophilic surface: 162.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00756575
CHEMBRIDGE-ZINC03884578