MMsINC Database Search


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MMsINC code: MMs00020903

Type: Neutral
Formula: C₈H₈O₅

SMILES:

Oc1cc(O)cc(O)c1C(OC)=O

InChI:

InChI=1/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0931 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -0.68076	SlogP: 0.59	Reactive groups: 0

Topological Properties
Globularity: 0.0543953	Sterimol/B1: 2.43692	Sterimol/B2: 3.71078	Sterimol/B3: 4.07116
Sterimol/B4: 4.22729	Sterimol/L: 11.58

Surface and Volume Properties
Accessible surface: 365.566	Positive charged surface: 240.729	Negative charged surface: 124.837	Volume: 154.5
Hydrophobic surface: 190.021	Hydrophilic surface: 175.545

Pharmacophoric Properties
Hydrogen bond donors: 3	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.