MMsINC Database Search


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MMsINC code: MMs02329810

Type: Neutral
Formula: C₈H₁₈O

SMILES:

OCC(CCCCC)C

InChI:

InChI=1/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.89081 kcal/mol

Physical Properties
Molecular Weight: 130.231 g/mol	logS: -2.17963	SlogP: 2.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0673237	Sterimol/B1: 2.71775	Sterimol/B2: 3.0598	Sterimol/B3: 3.06881
Sterimol/B4: 3.80737	Sterimol/L: 13.11

Surface and Volume Properties
Accessible surface: 367.276	Positive charged surface: 292.001	Negative charged surface: 75.2751	Volume: 161.375
Hydrophobic surface: 274.998	Hydrophilic surface: 92.278

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.