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ACROSORGANICS-ZINC00407084

MMsINC code: MMs00007896

Type: Ionized
Formula: C₈H₇O₃-

SMILES:

Oc1cc(ccc1C(=O)[O-])C

InChI:

InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.63024 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.141 g/mol	logS: -1.7267	SlogP: 0.06412	Reactive groups: 0

Topological Properties
Globularity: 0.0173222	Sterimol/B1: 2.12705	Sterimol/B2: 2.51966	Sterimol/B3: 3.707
Sterimol/B4: 4.07366	Sterimol/L: 10.1709

Surface and Volume Properties
Accessible surface: 316.504	Positive charged surface: 152.677	Negative charged surface: 163.827	Volume: 138.375
Hydrophobic surface: 199.5	Hydrophilic surface: 117.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00007895
ACROSORGANICS-ZINC00407084