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ACROSORGANICS-ZINC00120430

MMsINC code: MMs00004270

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(C)c1cc(ccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3429 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.40466	SlogP: 1.3934	Reactive groups: 0

Topological Properties
Globularity: 0.0127342	Sterimol/B1: 2.37412	Sterimol/B2: 2.37627	Sterimol/B3: 3.15826
Sterimol/B4: 4.89573	Sterimol/L: 11.6516

Surface and Volume Properties
Accessible surface: 331.51	Positive charged surface: 212.251	Negative charged surface: 119.259	Volume: 144.125
Hydrophobic surface: 225.904	Hydrophilic surface: 105.606

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

MMs00004271
ACROSORGANICS-ZINC00120430