MMsINC Database Search


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MMsINC code: MMs01771827

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(CCCC(CCO)C)(C)C

InChI:

InChI=1/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1458 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -1.6774	SlogP: 1.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0703073	Sterimol/B1: 1.98334	Sterimol/B2: 2.77434	Sterimol/B3: 3.66379
Sterimol/B4: 4.75176	Sterimol/L: 14.4107

Surface and Volume Properties
Accessible surface: 425.541	Positive charged surface: 321.657	Negative charged surface: 103.884	Volume: 199.875
Hydrophobic surface: 279.262	Hydrophilic surface: 146.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.