MMsINC Database Search


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MMsINC code: MMs03401094

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OCC(CCC(CCCC)CC)C

InChI:

InChI=1/C12H26O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h11-13H,4-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0837 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.24051	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.0694432	Sterimol/B1: 2.25429	Sterimol/B2: 2.65922	Sterimol/B3: 3.25644
Sterimol/B4: 8.31711	Sterimol/L: 14.1806

Surface and Volume Properties
Accessible surface: 471.842	Positive charged surface: 368.659	Negative charged surface: 103.183	Volume: 230.5
Hydrophobic surface: 355.45	Hydrophilic surface: 116.392

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