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ASINEX-ZINC00863718

MMsINC code: MMs00198494

Type: Ionized
Formula: C₇H₇O₄-

SMILES:

o1c(ccc1COC)C(=O)[O-]

InChI:

InChI=1/C7H8O4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.129 g/mol	logS: -1.63542	SlogP: 0.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0237718	Sterimol/B1: 2.38237	Sterimol/B2: 2.38248	Sterimol/B3: 3.65307
Sterimol/B4: 3.89953	Sterimol/L: 12.1208

Surface and Volume Properties
Accessible surface: 338.99	Positive charged surface: 192.988	Negative charged surface: 146.002	Volume: 136.125
Hydrophobic surface: 218.863	Hydrophilic surface: 120.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00198493
ASINEX-ZINC00863718