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ACROSORGANICS-ZINC01698894

MMsINC code: MMs00011308

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cccc(C(O)=O)c1C

InChI:

InChI=1/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8622 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.1528	SlogP: 1.39882	Reactive groups: 0

Topological Properties
Globularity: 0.0299388	Sterimol/B1: 2.03904	Sterimol/B2: 2.12261	Sterimol/B3: 2.50362
Sterimol/B4: 6.71124	Sterimol/L: 9.78148

Surface and Volume Properties
Accessible surface: 319.495	Positive charged surface: 195.149	Negative charged surface: 124.345	Volume: 140.375
Hydrophobic surface: 190.236	Hydrophilic surface: 129.259

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00011309
ACROSORGANICS-ZINC01698894