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PUBCHEM-ZINC06524930

MMsINC code: MMs03782977

Type: Ionized
Formula: C₆H₄NO₄-

SMILES:

Oc1[n+]([O-])cc(cc1)C(=O)[O-]

InChI:

InChI=1/C6H5NO4/c8-5-2-1-4(6(9)10)3-7(5)11/h1-3,8H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5202 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.101 g/mol	logS: -0.63919	SlogP: -1.6109	Reactive groups: 0

Topological Properties
Globularity: 2.53339e-06	Sterimol/B1: 2.09785	Sterimol/B2: 2.09867	Sterimol/B3: 2.64728
Sterimol/B4: 5.03613	Sterimol/L: 9.93198

Surface and Volume Properties
Accessible surface: 295.439	Positive charged surface: 110.348	Negative charged surface: 185.09	Volume: 121.625
Hydrophobic surface: 127.885	Hydrophilic surface: 167.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03782976
PUBCHEM-ZINC06524930