MMsINC Database Search


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MMsINC code: MMs00022127

Type: Neutral
Formula: C₈H₈O₄

SMILES:

O(C)c1cc(cc(O)c1O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6755 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.71747	SlogP: 0.9189	Reactive groups: 1

Topological Properties
Globularity: 0.0345878	Sterimol/B1: 2.36411	Sterimol/B2: 2.38525	Sterimol/B3: 4.52842
Sterimol/B4: 4.94819	Sterimol/L: 9.96367

Surface and Volume Properties
Accessible surface: 349.084	Positive charged surface: 245.422	Negative charged surface: 103.663	Volume: 148.75
Hydrophobic surface: 181.989	Hydrophilic surface: 167.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.