MMsINC Database Search


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MMsINC code: MMs02319788

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CCC(CC)C)(CC)C

InChI:

InChI=1/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3637 kcal/mol

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

Topological Properties
Globularity: 0.0834662	Sterimol/B1: 2.82646	Sterimol/B2: 3.14523	Sterimol/B3: 3.64718
Sterimol/B4: 4.05247	Sterimol/L: 13.3226

Surface and Volume Properties
Accessible surface: 400.737	Positive charged surface: 294.345	Negative charged surface: 106.392	Volume: 194
Hydrophobic surface: 290.159	Hydrophilic surface: 110.578

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.