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MAYBRIDGE-ZINC00039810

MMsINC code: MMs02126566

Type: Neutral
Formula: C₉H₈O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.58853	SlogP: 1.31967	Reactive groups: 0

Topological Properties
Globularity: 0.0283979	Sterimol/B1: 2.58492	Sterimol/B2: 2.80156	Sterimol/B3: 3.09632
Sterimol/B4: 4.919	Sterimol/L: 11.6931

Surface and Volume Properties
Accessible surface: 337.198	Positive charged surface: 214.332	Negative charged surface: 122.866	Volume: 150.125
Hydrophobic surface: 229.181	Hydrophilic surface: 108.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02126567
MAYBRIDGE-ZINC00039810