MMsINC Database Search


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MMsINC code: MMs02419179

Type: Neutral
Formula: C₁₂H₂₄O

SMILES:

OC1CCCCCCC1CCCC

InChI:

InChI=1/C12H24O/c1-2-3-8-11-9-6-4-5-7-10-12(11)13/h11-13H,2-10H2,1H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1528 kcal/mol

Physical Properties
Molecular Weight: 184.323 g/mol	logS: -3.63701	SlogP: 3.5079	Reactive groups: 0

Topological Properties
Globularity: 0.169034	Sterimol/B1: 3.42671	Sterimol/B2: 3.64784	Sterimol/B3: 4.01264
Sterimol/B4: 5.21454	Sterimol/L: 12.3458

Surface and Volume Properties
Accessible surface: 418.206	Positive charged surface: 328.655	Negative charged surface: 89.551	Volume: 214.75
Hydrophobic surface: 356.58	Hydrophilic surface: 61.626

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.