MMsINC Database Search


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MMsINC code: MMs02287324

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OCC(C(CCCCCC)C)CC

InChI:

InChI=1/C12H26O/c1-4-6-7-8-9-11(3)12(5-2)10-13/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0086 kcal/mol

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

Topological Properties
Globularity: 0.0443031	Sterimol/B1: 2.7429	Sterimol/B2: 3.1299	Sterimol/B3: 4.0584
Sterimol/B4: 4.41527	Sterimol/L: 15.9163

Surface and Volume Properties
Accessible surface: 467.038	Positive charged surface: 376.574	Negative charged surface: 90.464	Volume: 228
Hydrophobic surface: 367.007	Hydrophilic surface: 100.031

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.