MMsINC Database Search


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MMsINC code: MMs00025425

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(CC(CCCC)CC)C

InChI:

InChI=1/C10H22O/c1-4-6-7-10(5-2)8-9(3)11/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5084 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.33551	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.112835	Sterimol/B1: 2.8607	Sterimol/B2: 2.90219	Sterimol/B3: 3.10053
Sterimol/B4: 5.10645	Sterimol/L: 13.4816

Surface and Volume Properties
Accessible surface: 406.746	Positive charged surface: 304.848	Negative charged surface: 101.898	Volume: 194.125
Hydrophobic surface: 300.78	Hydrophilic surface: 105.966

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.