MMsINC Database Search


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MMsINC code: MMs02391515

Type: Neutral
Formula: C₁₄H₂₈O

SMILES:

OC1CCCCC1CC(CCCC)CC

InChI:

InChI=1/C14H28O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h12-15H,3-11H2,1-2H3/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7962 kcal/mol

Physical Properties
Molecular Weight: 212.377 g/mol	logS: -4.66745	SlogP: 4.144	Reactive groups: 0

Topological Properties
Globularity: 0.111177	Sterimol/B1: 3.07452	Sterimol/B2: 3.38447	Sterimol/B3: 4.05717
Sterimol/B4: 5.47692	Sterimol/L: 14.8933

Surface and Volume Properties
Accessible surface: 476.597	Positive charged surface: 372.337	Negative charged surface: 104.26	Volume: 249.375
Hydrophobic surface: 398.139	Hydrophilic surface: 78.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.