MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02179338

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

O(C(=O)C1CCC(C(=O)C)(C)C1(C)C)C

InChI:

InChI=1/C12H20O3/c1-8(13)12(4)7-6-9(10(14)15-5)11(12,2)3/h9H,6-7H2,1-5H3/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2267 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -1.83674	SlogP: 2.1909	Reactive groups: 0

Topological Properties
Globularity: 0.272433	Sterimol/B1: 2.26203	Sterimol/B2: 3.04855	Sterimol/B3: 4.99057
Sterimol/B4: 5.95268	Sterimol/L: 11.6656

Surface and Volume Properties
Accessible surface: 407.082	Positive charged surface: 284.799	Negative charged surface: 122.282	Volume: 217
Hydrophobic surface: 312.126	Hydrophilic surface: 94.956

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.