MMsINC Database Search


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MMsINC code: MMs00596419

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)CCC)C1=O

InChI:

InChI=1/C13H12O4/c1-2-5-9(14)11-12(15)8-6-3-4-7-10(8)17-13(11)16/h3-4,6-7,15H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8459 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.51037	SlogP: 2.2439	Reactive groups: 1

Topological Properties
Globularity: 0.0161919	Sterimol/B1: 2.37679	Sterimol/B2: 2.50621	Sterimol/B3: 3.59549
Sterimol/B4: 4.66631	Sterimol/L: 14.793

Surface and Volume Properties
Accessible surface: 436.289	Positive charged surface: 264.361	Negative charged surface: 171.927	Volume: 215.125
Hydrophobic surface: 306.924	Hydrophilic surface: 129.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.