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MMsINC code: MMs01526684

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1

InChI:

InChI=1/C13H16N2O4/c1-9-3-2-6-14(8-9)11-5-4-10(13(16)17)7-12(11)15(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.56 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.02784	SlogP: 2.5293	Reactive groups: 0

Topological Properties
Globularity: 0.144566	Sterimol/B1: 2.50263	Sterimol/B2: 2.58317	Sterimol/B3: 5.71072
Sterimol/B4: 6.34095	Sterimol/L: 13.8414

Surface and Volume Properties
Accessible surface: 464.688	Positive charged surface: 282.948	Negative charged surface: 181.741	Volume: 241.125
Hydrophobic surface: 273.008	Hydrophilic surface: 191.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01526685
ENAMINE-ZINC03884585