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ACROSORGANICS-ZINC00388546

MMsINC code: MMs00007058

Type: Ionized
Formula: C₇H₅O₄-

SMILES:

Oc1cc(cc(O)c1)C(=O)[O-]

InChI:

InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.113 g/mol	logS: -0.89083	SlogP: -0.5387	Reactive groups: 0

Topological Properties
Globularity: 2.03972e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.09746	Sterimol/B3: 3.19955
Sterimol/B4: 5.61741	Sterimol/L: 9.28629

Surface and Volume Properties
Accessible surface: 304.584	Positive charged surface: 137.315	Negative charged surface: 167.269	Volume: 126.375
Hydrophobic surface: 119.553	Hydrophilic surface: 185.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00007057
ACROSORGANICS-ZINC00388546