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MMsINC code: MMs02334233

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

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

InChI:

InChI=1/C11H11NO6/c13-10(14)5-8(6-11(15)16)7-2-1-3-9(4-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1449 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -1.84022	SlogP: 1.6278	Reactive groups: 0

Topological Properties
Globularity: 0.234684	Sterimol/B1: 2.51763	Sterimol/B2: 3.0873	Sterimol/B3: 6.23734
Sterimol/B4: 6.38785	Sterimol/L: 13.1515

Surface and Volume Properties
Accessible surface: 432.384	Positive charged surface: 214.56	Negative charged surface: 217.824	Volume: 212
Hydrophobic surface: 175.65	Hydrophilic surface: 256.734

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

MMs02334234
NCID-ZINC01705737