MMsINC Database Search


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MMsINC code: MMs02178355

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)=72.9002 kcal/mol

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

Topological Properties
Globularity: 0.186002	Sterimol/B1: 2.11703	Sterimol/B2: 2.61365	Sterimol/B3: 4.37537
Sterimol/B4: 7.49943	Sterimol/L: 12.0815

Surface and Volume Properties
Accessible surface: 440.134	Positive charged surface: 326.923	Negative charged surface: 113.211	Volume: 240
Hydrophobic surface: 348.991	Hydrophilic surface: 91.143

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.