MMsINC Database Search


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MMsINC code: MMs02854480

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OCC(CCCCC(C)C)C

InChI:

InChI=1/C10H22O/c1-9(2)6-4-5-7-10(3)8-11/h9-11H,4-8H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7679 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.21007	SlogP: 2.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0795059	Sterimol/B1: 2.1571	Sterimol/B2: 2.36282	Sterimol/B3: 3.93289
Sterimol/B4: 4.26599	Sterimol/L: 14.3957

Surface and Volume Properties
Accessible surface: 418.233	Positive charged surface: 332.694	Negative charged surface: 85.5391	Volume: 194.5
Hydrophobic surface: 309.786	Hydrophilic surface: 108.447

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.