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ACROSORGANICS-ZINC00164777

MMsINC code: MMs00006273

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccccc1CC(O)=O

InChI:

InChI=1/C8H8O3/c9-7-4-2-1-3-6(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)=23.3733 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: 0.107994	Sterimol/B1: 2.55428	Sterimol/B2: 3.08083	Sterimol/B3: 3.17326
Sterimol/B4: 5.19382	Sterimol/L: 10.6558

Surface and Volume Properties
Accessible surface: 328.887	Positive charged surface: 193.556	Negative charged surface: 135.331	Volume: 142.125
Hydrophobic surface: 200.243	Hydrophilic surface: 128.644

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

MMs00006274
ACROSORGANICS-ZINC00164777