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MMsINC code: MMs01936168

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

OC(=O)C1(Cc2cc([N+](=O)[O-])ccc2N(CC)C1C)C(O)=O

InChI:

InChI=1/C14H16N2O6/c1-3-15-8(2)14(12(17)18,13(19)20)7-9-6-10(16(21)22)4-5-11(9)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.175 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -2.56353	SlogP: 1.52127	Reactive groups: 0

Topological Properties
Globularity: 0.22783	Sterimol/B1: 2.51619	Sterimol/B2: 4.12784	Sterimol/B3: 4.15572
Sterimol/B4: 8.10501	Sterimol/L: 12.7059

Surface and Volume Properties
Accessible surface: 475.857	Positive charged surface: 249.327	Negative charged surface: 226.53	Volume: 261.875
Hydrophobic surface: 207.808	Hydrophilic surface: 268.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01936169
IBS-ZINC05269869