MMsINC Database Search


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MMsINC code: MMs02176312

Type: Neutral
Formula: C₁₀H₂₀O

SMILES:

OCCC(CCCC(C)=C)C

InChI:

InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5836 kcal/mol

Physical Properties
Molecular Weight: 156.269 g/mol	logS: -2.9861	SlogP: 2.7513	Reactive groups: 0

Topological Properties
Globularity: 0.0834951	Sterimol/B1: 2.0614	Sterimol/B2: 2.52559	Sterimol/B3: 3.74048
Sterimol/B4: 4.86752	Sterimol/L: 13.7498

Surface and Volume Properties
Accessible surface: 412.208	Positive charged surface: 298.248	Negative charged surface: 113.959	Volume: 189.5
Hydrophobic surface: 304.841	Hydrophilic surface: 107.367

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.