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MMsINC code: MMs02886645

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

OC(=O)C(Cc1ccc([N+](=O)[O-])cc1)CC(O)=O

InChI:

InChI=1/C11H11NO6/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.869 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -1.84022	SlogP: 1.31277	Reactive groups: 0

Topological Properties
Globularity: 0.0955899	Sterimol/B1: 2.60462	Sterimol/B2: 3.44836	Sterimol/B3: 4.3212
Sterimol/B4: 4.59661	Sterimol/L: 14.343

Surface and Volume Properties
Accessible surface: 434.042	Positive charged surface: 226.749	Negative charged surface: 207.293	Volume: 210.375
Hydrophobic surface: 203.335	Hydrophilic surface: 230.707

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

MMs02886646
PUBCHEM-ZINC02387198