MMsINC Database Search


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MMsINC code: MMs02178357

Type: Neutral
Formula: C₁₃H₂₆O₂

SMILES:

OC(C(O)CCC)(CC)C1CCCCC1

InChI:

InChI=1/C13H26O2/c1-3-8-12(14)13(15,4-2)11-9-6-5-7-10-11/h11-12,14-15H,3-10H2,1-2H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6372 kcal/mol

Physical Properties
Molecular Weight: 214.349 g/mol	logS: -2.93301	SlogP: 2.8688	Reactive groups: 0

Topological Properties
Globularity: 0.177066	Sterimol/B1: 3.10117	Sterimol/B2: 3.52895	Sterimol/B3: 3.87662
Sterimol/B4: 6.37021	Sterimol/L: 12.886

Surface and Volume Properties
Accessible surface: 445.048	Positive charged surface: 338.142	Negative charged surface: 106.905	Volume: 240
Hydrophobic surface: 353.665	Hydrophilic surface: 91.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.