MMsINC Database Search


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MMsINC code: MMs00022666

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OC(CCCCC)CCC

InChI:

InChI=1/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96936 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.50684	SlogP: 2.7277	Reactive groups: 0

Topological Properties
Globularity: 0.0524273	Sterimol/B1: 2.52491	Sterimol/B2: 2.80191	Sterimol/B3: 2.96073
Sterimol/B4: 3.8166	Sterimol/L: 14.7294

Surface and Volume Properties
Accessible surface: 405.627	Positive charged surface: 320.332	Negative charged surface: 85.2953	Volume: 181.75
Hydrophobic surface: 322.519	Hydrophilic surface: 83.108

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.