MMsINC Database Search


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MMsINC code: MMs02891952

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

o1c(ccc1C(=O)C)-c1oc(cc1)C(=O)C

InChI:

InChI=1/C12H10O4/c1-7(13)9-3-5-11(15-9)12-6-4-10(16-12)8(2)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9322 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.87654	SlogP: 2.9448	Reactive groups: 0

Topological Properties
Globularity: 0.00978347	Sterimol/B1: 2.37483	Sterimol/B2: 2.5137	Sterimol/B3: 3.3496
Sterimol/B4: 5.36055	Sterimol/L: 14.4661

Surface and Volume Properties
Accessible surface: 443.746	Positive charged surface: 247.828	Negative charged surface: 195.919	Volume: 202.875
Hydrophobic surface: 356.776	Hydrophilic surface: 86.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.