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NCID-ZINC01641166

MMsINC code: MMs02283185

Type: Ionized
Formula: C₇H₅O₅-

SMILES:

Oc1cc(O)c(O)cc1C(=O)[O-]

InChI:

InChI=1/C7H6O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8-10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.21223 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.112 g/mol	logS: -0.52888	SlogP: -0.8331	Reactive groups: 0

Topological Properties
Globularity: 2.10762e-08	Sterimol/B1: 2.09718	Sterimol/B2: 2.09742	Sterimol/B3: 2.82755
Sterimol/B4: 5.37523	Sterimol/L: 9.80311

Surface and Volume Properties
Accessible surface: 304.088	Positive charged surface: 141.704	Negative charged surface: 162.384	Volume: 130
Hydrophobic surface: 105.815	Hydrophilic surface: 198.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02283184
NCID-ZINC01641166