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MMsINC code: MMs02901478

Type: Ionized
Formula: C₁₂H₉NO₅-2

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CC1C(=O)[O-]

InChI:

InChI=1/C12H11NO5/c14-10(7-5-8(7)12(17)18)13-9-4-2-1-3-6(9)11(15)16/h1-4,7-8H,5H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4062 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -1.93668	SlogP: -1.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0333043	Sterimol/B1: 2.72778	Sterimol/B2: 3.16342	Sterimol/B3: 3.56267
Sterimol/B4: 5.75523	Sterimol/L: 14.3214

Surface and Volume Properties
Accessible surface: 435.734	Positive charged surface: 197.713	Negative charged surface: 238.021	Volume: 212.25
Hydrophobic surface: 221.59	Hydrophilic surface: 214.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02901477
PUBCHEM-ZINC02562131