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ACROSORGANICS-ZINC00000036

MMsINC code: MMs00002539

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5429 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: 0.0894702	Sterimol/B1: 2.94307	Sterimol/B2: 3.00116	Sterimol/B3: 3.60373
Sterimol/B4: 3.81479	Sterimol/L: 10.2168

Surface and Volume Properties
Accessible surface: 323.546	Positive charged surface: 152.601	Negative charged surface: 170.946	Volume: 139.625
Hydrophobic surface: 204.396	Hydrophilic surface: 119.15

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

search links for this molecule:

Parent related molecule:

MMs00002538
ACROSORGANICS-ZINC00000036