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ACROSORGANICS-ZINC00164392

MMsINC code: MMs00006128

Type: Ionized
Formula: C₈H₇O₃-

SMILES:

OC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5443 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.141 g/mol	logS: -1.41219	SlogP: -0.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0895355	Sterimol/B1: 2.94376	Sterimol/B2: 3.00255	Sterimol/B3: 3.60396
Sterimol/B4: 3.81426	Sterimol/L: 10.2157

Surface and Volume Properties
Accessible surface: 317.847	Positive charged surface: 152.961	Negative charged surface: 164.886	Volume: 139.625
Hydrophobic surface: 198.057	Hydrophilic surface: 119.79

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:

MMs00006127
ACROSORGANICS-ZINC00164392