MMsINC Database Search


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MMsINC code: MMs02461351

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(C(C)C1=O)c(C)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C13H14O4/c1-5-6(2)11(15)10(8(4)14)12-9(5)7(3)13(16)17-12/h7,15H,1-4H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3134 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.11313	SlogP: 2.23414	Reactive groups: 0

Topological Properties
Globularity: 0.0688619	Sterimol/B1: 2.53417	Sterimol/B2: 2.96739	Sterimol/B3: 3.48952
Sterimol/B4: 7.30391	Sterimol/L: 11.5798

Surface and Volume Properties
Accessible surface: 421.115	Positive charged surface: 254.395	Negative charged surface: 166.721	Volume: 218
Hydrophobic surface: 277.561	Hydrophilic surface: 143.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.