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ACROSORGANICS-ZINC00395673

MMsINC code: MMs00007493

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(ccc1)CC(O)=O

InChI:

InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5787 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.0538	SlogP: 1.01927	Reactive groups: 0

Topological Properties
Globularity: 0.108117	Sterimol/B1: 2.45345	Sterimol/B2: 3.09672	Sterimol/B3: 3.1496
Sterimol/B4: 5.23703	Sterimol/L: 10.5784

Surface and Volume Properties
Accessible surface: 336.393	Positive charged surface: 203.223	Negative charged surface: 133.171	Volume: 141.5
Hydrophobic surface: 189.218	Hydrophilic surface: 147.175

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

MMs00007494
ACROSORGANICS-ZINC00395673