MMsINC Database Search


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MMsINC code: MMs02315762

Type: Neutral
Formula: C₁₃H₂₆O₃

SMILES:

O1C(OCC1CCCCO)(CCCCC)C

InChI:

InChI=1/C13H26O3/c1-3-4-6-9-13(2)15-11-12(16-13)8-5-7-10-14/h12,14H,3-11H2,1-2H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1866 kcal/mol

Physical Properties
Molecular Weight: 230.348 g/mol	logS: -2.88524	SlogP: 2.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0640552	Sterimol/B1: 2.36078	Sterimol/B2: 3.2766	Sterimol/B3: 4.32969
Sterimol/B4: 5.6685	Sterimol/L: 18.0664

Surface and Volume Properties
Accessible surface: 524.922	Positive charged surface: 426.286	Negative charged surface: 98.6355	Volume: 254.375
Hydrophobic surface: 417.637	Hydrophilic surface: 107.285

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.