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ASINEX-ZINC00320864

MMsINC code: MMs00118318

Type: Ionized
Formula: C₉H₅O₃-

SMILES:

o1cc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C9H6O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.136 g/mol	logS: -3.06006	SlogP: 0.7963	Reactive groups: 0

Topological Properties
Globularity: 1.69249e-08	Sterimol/B1: 2.09728	Sterimol/B2: 2.09769	Sterimol/B3: 2.80898
Sterimol/B4: 4.93297	Sterimol/L: 10.8239

Surface and Volume Properties
Accessible surface: 320.185	Positive charged surface: 133.353	Negative charged surface: 181.239	Volume: 143.25
Hydrophobic surface: 214.934	Hydrophilic surface: 105.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00118317
ASINEX-ZINC00320864