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MAYBRIDGE-ZINC00039810

MMsINC code: MMs02126567

Type: Ionized
Formula: C₉H₇O₃-

SMILES:

O1CCc2cc(ccc12)C(=O)[O-]

InChI:

InChI=1/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.152 g/mol	logS: -1.84898	SlogP: -0.01503	Reactive groups: 0

Topological Properties
Globularity: 0.0346699	Sterimol/B1: 2.62517	Sterimol/B2: 2.72974	Sterimol/B3: 3.14105
Sterimol/B4: 5.09208	Sterimol/L: 11.1807

Surface and Volume Properties
Accessible surface: 329.426	Positive charged surface: 179.764	Negative charged surface: 149.662	Volume: 148
Hydrophobic surface: 226.931	Hydrophilic surface: 102.495

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:

MMs02126566
MAYBRIDGE-ZINC00039810