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ACROSORGANICS-ZINC00407084

MMsINC code: MMs00007895

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(ccc1C(O)=O)C

InChI:

InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/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)=33.9167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.46625	SlogP: 1.39882	Reactive groups: 0

Topological Properties
Globularity: 0.0200706	Sterimol/B1: 2.15075	Sterimol/B2: 2.50531	Sterimol/B3: 3.58952
Sterimol/B4: 4.22048	Sterimol/L: 10.6828

Surface and Volume Properties
Accessible surface: 329.999	Positive charged surface: 195.892	Negative charged surface: 134.107	Volume: 141.75
Hydrophobic surface: 196.186	Hydrophilic surface: 133.813

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

MMs00007896
ACROSORGANICS-ZINC00407084