MMsINC Database Search


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MMsINC code: MMs00021045

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1cc(ccc1O)C(OC)=O

InChI:

InChI=1/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9368 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -1.04271	SlogP: 0.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0171848	Sterimol/B1: 2.36348	Sterimol/B2: 2.39206	Sterimol/B3: 3.7777
Sterimol/B4: 3.92656	Sterimol/L: 11.6641

Surface and Volume Properties
Accessible surface: 353.296	Positive charged surface: 237.278	Negative charged surface: 116.018	Volume: 149.25
Hydrophobic surface: 215.619	Hydrophilic surface: 137.677

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: no related molecules available.