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ASINEX-ZINC00320864

MMsINC code: MMs00118317

Type: Neutral
Formula: C₉H₆O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5325 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.144 g/mol	logS: -2.79961	SlogP: 2.131	Reactive groups: 0

Topological Properties
Globularity: 1.29542e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 2.43214
Sterimol/B4: 5.15048	Sterimol/L: 11.1935

Surface and Volume Properties
Accessible surface: 331.059	Positive charged surface: 159.982	Negative charged surface: 165.233	Volume: 147.5
Hydrophobic surface: 224.319	Hydrophilic surface: 106.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00118318
ASINEX-ZINC00320864