MMsINC Database Search


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MMsINC code: MMs00025474

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

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

InChI:

InChI=1/C10H22O/c1-5-7-8-9(6-2)10(3,4)11/h9,11H,5-8H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3345 kcal/mol

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

Topological Properties
Globularity: 0.169031	Sterimol/B1: 2.68256	Sterimol/B2: 3.79048	Sterimol/B3: 3.89442
Sterimol/B4: 3.89915	Sterimol/L: 11.9826

Surface and Volume Properties
Accessible surface: 389.532	Positive charged surface: 288.111	Negative charged surface: 101.421	Volume: 192.25
Hydrophobic surface: 285.961	Hydrophilic surface: 103.571

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.