MMsINC Database Search


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MMsINC code: MMs03341686

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1cc[n+](cc1)CC(=O)[O-]

InChI:

InChI=1/C8H7NO4/c10-7(11)5-9-3-1-6(2-4-9)8(12)13/h1-4H,5H2,(H-,10,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7508 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -0.4825	SlogP: -2.6461	Reactive groups: 0

Topological Properties
Globularity: 0.0706854	Sterimol/B1: 2.43802	Sterimol/B2: 2.5654	Sterimol/B3: 3.15835
Sterimol/B4: 4.83521	Sterimol/L: 10.8032

Surface and Volume Properties
Accessible surface: 346.966	Positive charged surface: 175.818	Negative charged surface: 171.147	Volume: 151.25
Hydrophobic surface: 132.103	Hydrophilic surface: 214.863

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

MMs03341685
PUBCHEM-ZINC05670289