MMsINC Database Search


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MMsINC code: MMs02310293

Type: Neutral
Formula: C₁₃H₂₆O₃

SMILES:

O1C(COC1CCCCCC)CCCCO

InChI:

InChI=1/C13H26O3/c1-2-3-4-5-9-13-15-11-12(16-13)8-6-7-10-14/h12-14H,2-11H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7028 kcal/mol

Physical Properties
Molecular Weight: 230.348 g/mol	logS: -2.89802	SlogP: 2.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0268633	Sterimol/B1: 2.96774	Sterimol/B2: 3.12217	Sterimol/B3: 3.37548
Sterimol/B4: 4.8363	Sterimol/L: 19.2167

Surface and Volume Properties
Accessible surface: 541.673	Positive charged surface: 451.967	Negative charged surface: 89.7065	Volume: 256.75
Hydrophobic surface: 448.212	Hydrophilic surface: 93.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.