MMsINC Database Search


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MMsINC code: MMs00023510

Type: Ionized
Formula: C₉H₇NO₄-2

SMILES:

O=C([O-])c1cc(cnc1C(=O)[O-])CC

InChI:

InChI=1/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4716 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.41505	SlogP: -1.62903	Reactive groups: 0

Topological Properties
Globularity: 0.0884734	Sterimol/B1: 2.57528	Sterimol/B2: 3.44072	Sterimol/B3: 4.06973
Sterimol/B4: 4.389	Sterimol/L: 11.3399

Surface and Volume Properties
Accessible surface: 374.065	Positive charged surface: 172.492	Negative charged surface: 201.574	Volume: 167.375
Hydrophobic surface: 169.701	Hydrophilic surface: 204.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00023509
ALFAAESAR-ZINC02545270