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MMsINC code: MMs02221728

Type: Neutral
Formula: C₁₁H₁₂N₂O₆

SMILES:

OC(=O)C(N)C(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O6/c12-10(11(16)17)8(5-9(14)15)6-2-1-3-7(4-6)13(18)19/h1-4,8,10H,5,12H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9353 kcal/mol

Physical Properties
Molecular Weight: 268.225 g/mol	logS: -1.64966	SlogP: 0.565	Reactive groups: 0

Topological Properties
Globularity: 0.294883	Sterimol/B1: 2.45143	Sterimol/B2: 2.78437	Sterimol/B3: 5.97477
Sterimol/B4: 6.62972	Sterimol/L: 12.7005

Surface and Volume Properties
Accessible surface: 447.916	Positive charged surface: 230.685	Negative charged surface: 217.231	Volume: 222.25
Hydrophobic surface: 154.086	Hydrophilic surface: 293.83

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221729
NCID-ZINC01558804