MMsINC Database Search


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MMsINC code: MMs02342443

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OCC(C(CCCCC)CC)CC

InChI:

InChI=1/C12H26O/c1-4-7-8-9-11(5-2)12(6-3)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)=32.3151 kcal/mol

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

Topological Properties
Globularity: 0.153142	Sterimol/B1: 3.02736	Sterimol/B2: 3.51137	Sterimol/B3: 4.87233
Sterimol/B4: 5.77646	Sterimol/L: 13.6642

Surface and Volume Properties
Accessible surface: 458.576	Positive charged surface: 353.081	Negative charged surface: 105.495	Volume: 226.375
Hydrophobic surface: 342.989	Hydrophilic surface: 115.587

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.