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IBS-ZINC00221509

MMsINC code: MMs01732831

Type: Ionized
Formula: C₆H₅O₄-

SMILES:

o1cccc1C(O)C(=O)[O-]

InChI:

InChI=1/C6H6O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6574 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.102 g/mol	logS: -1.16376	SlogP: -0.8416	Reactive groups: 0

Topological Properties
Globularity: 0.148269	Sterimol/B1: 3.29322	Sterimol/B2: 3.37323	Sterimol/B3: 3.6021
Sterimol/B4: 3.73302	Sterimol/L: 9.55664

Surface and Volume Properties
Accessible surface: 298.233	Positive charged surface: 123.189	Negative charged surface: 175.044	Volume: 118.5
Hydrophobic surface: 161.512	Hydrophilic surface: 136.721

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

MMs01732830
IBS-ZINC00221509