MMsINC Database Search


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MMsINC code: MMs02144153

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C=C1C

InChI:

InChI=1/C10H8O3/c1-6-4-9(12)8-3-2-7(11)5-10(8)13-6/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.785 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.426	SlogP: 1.8711	Reactive groups: 1

Topological Properties
Globularity: 0.0152361	Sterimol/B1: 2.34971	Sterimol/B2: 2.39875	Sterimol/B3: 2.89719
Sterimol/B4: 5.66514	Sterimol/L: 11.0155

Surface and Volume Properties
Accessible surface: 360.153	Positive charged surface: 200.648	Negative charged surface: 159.505	Volume: 162.25
Hydrophobic surface: 265.821	Hydrophilic surface: 94.332

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.