MMsINC Database Search


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MMsINC code: MMs00012765

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CCCC(C)C)(CC)C

InChI:

InChI=1/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1505 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -2.83405	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0775224	Sterimol/B1: 3.09457	Sterimol/B2: 3.28821	Sterimol/B3: 3.36276
Sterimol/B4: 3.4353	Sterimol/L: 13.4586

Surface and Volume Properties
Accessible surface: 404.745	Positive charged surface: 300.916	Negative charged surface: 103.829	Volume: 194
Hydrophobic surface: 293.3	Hydrophilic surface: 111.445

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

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.