MMsINC Database Search


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MMsINC code: MMs00055722

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C(=O)C)c1cc(O)c(cc1)C(=O)C

InChI:

InChI=1/C10H10O4/c1-6(11)9-4-3-8(5-10(9)13)14-7(2)12/h3-5,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7631 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.68872	SlogP: 1.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0327752	Sterimol/B1: 2.81954	Sterimol/B2: 2.88626	Sterimol/B3: 3.10736
Sterimol/B4: 5.0512	Sterimol/L: 13.2049

Surface and Volume Properties
Accessible surface: 398.648	Positive charged surface: 231.619	Negative charged surface: 167.029	Volume: 178
Hydrophobic surface: 276.12	Hydrophilic surface: 122.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.