MMsINC Database Search


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MMsINC code: MMs02444803

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O1C2C(C(CC1=O)C)C(=O)CC(C2)(C)C

InChI:

InChI=1/C12H18O3/c1-7-4-10(14)15-9-6-12(2,3)5-8(13)11(7)9/h7,9,11H,4-6H2,1-3H3/t7-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.026 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.29903	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.221618	Sterimol/B1: 2.38764	Sterimol/B2: 3.32883	Sterimol/B3: 3.69129
Sterimol/B4: 6.30973	Sterimol/L: 11.1437

Surface and Volume Properties
Accessible surface: 383.883	Positive charged surface: 260.155	Negative charged surface: 123.728	Volume: 207.625
Hydrophobic surface: 264.034	Hydrophilic surface: 119.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.