MMsINC Database Search


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MMsINC code: MMs02179619

Type: Neutral
Formula: C₁₃H₂₂O₃

SMILES:

O(C(=O)C)CC(=O)C1(CCC(C)C1(C)C)C

InChI:

InChI=1/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5175 kcal/mol

Physical Properties
Molecular Weight: 226.316 g/mol	logS: -3.42415	SlogP: 2.581	Reactive groups: 1

Topological Properties
Globularity: 0.158055	Sterimol/B1: 2.77095	Sterimol/B2: 3.0606	Sterimol/B3: 3.93438
Sterimol/B4: 5.46517	Sterimol/L: 13.8392

Surface and Volume Properties
Accessible surface: 447.067	Positive charged surface: 290.388	Negative charged surface: 156.68	Volume: 236.75
Hydrophobic surface: 314.364	Hydrophilic surface: 132.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.