MMsINC Database Search


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MMsINC code: MMs00022445

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(CCCCC)(CC)C

InChI:

InChI=1/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,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)=19.4257 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.31883	SlogP: 2.7277	Reactive groups: 0

Topological Properties
Globularity: 0.0812508	Sterimol/B1: 2.86944	Sterimol/B2: 3.11331	Sterimol/B3: 3.54564
Sterimol/B4: 3.66414	Sterimol/L: 13.4193

Surface and Volume Properties
Accessible surface: 383.732	Positive charged surface: 290.593	Negative charged surface: 93.1395	Volume: 177.25
Hydrophobic surface: 289.285	Hydrophilic surface: 94.447

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.