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MMsINC code: MMs03397226

Type: Neutral
Formula: C₁₂H₁₈O₄

SMILES:

OC1(CC(O)=C(C(=O)C)C(C)C1C(=O)C)C

InChI:

InChI=1/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,11,15-16H,5H2,1-4H3/t6-,11+,12+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6929 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -0.7665	SlogP: 1.3835	Reactive groups: 1

Topological Properties
Globularity: 0.308558	Sterimol/B1: 1.99699	Sterimol/B2: 3.11243	Sterimol/B3: 4.7491
Sterimol/B4: 6.60505	Sterimol/L: 10.9967

Surface and Volume Properties
Accessible surface: 405.944	Positive charged surface: 249.404	Negative charged surface: 156.539	Volume: 216.875
Hydrophobic surface: 260.871	Hydrophilic surface: 145.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03397228
PUBCHEM-ZINC05818009