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ACROSORGANICS-ZINC02585659

MMsINC code: MMs00014928

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(CC(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0003 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.4311	SlogP: 1.15	Reactive groups: 0

Topological Properties
Globularity: 0.0114701	Sterimol/B1: 2.37385	Sterimol/B2: 2.37625	Sterimol/B3: 3.49652
Sterimol/B4: 4.25246	Sterimol/L: 12.0994

Surface and Volume Properties
Accessible surface: 343.245	Positive charged surface: 192.181	Negative charged surface: 151.064	Volume: 143.625
Hydrophobic surface: 231.201	Hydrophilic surface: 112.044

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

MMs00014929
ACROSORGANICS-ZINC02585659