MMsINC Database Search


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MMsINC code: MMs01727842

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OCCC(CCCC(C)C)C

InChI:

InChI=1/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6187 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -3.52352	SlogP: 2.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0560495	Sterimol/B1: 2.10021	Sterimol/B2: 2.80951	Sterimol/B3: 3.05998
Sterimol/B4: 4.73833	Sterimol/L: 14.4015

Surface and Volume Properties
Accessible surface: 412.813	Positive charged surface: 322.628	Negative charged surface: 90.1855	Volume: 194.75
Hydrophobic surface: 301.081	Hydrophilic surface: 111.732

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.