MMsINC Database Search


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MMsINC code: MMs00002641

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8403 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.40466	SlogP: 1.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0154871	Sterimol/B1: 2.35813	Sterimol/B2: 2.39094	Sterimol/B3: 3.48287
Sterimol/B4: 4.10024	Sterimol/L: 11.6307

Surface and Volume Properties
Accessible surface: 342.516	Positive charged surface: 224.873	Negative charged surface: 117.643	Volume: 142
Hydrophobic surface: 249.683	Hydrophilic surface: 92.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.