MMsINC Database Search


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MMsINC code: MMs00022163

Type: Neutral
Formula: C₈H₁₈O

SMILES:

OC(C(C)C)CCCC

InChI:

InChI=1/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5485 kcal/mol

Physical Properties
Molecular Weight: 130.231 g/mol	logS: -1.67817	SlogP: 2.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0869512	Sterimol/B1: 2.56884	Sterimol/B2: 3.22481	Sterimol/B3: 3.62606
Sterimol/B4: 3.62912	Sterimol/L: 12.2138

Surface and Volume Properties
Accessible surface: 361.82	Positive charged surface: 273.788	Negative charged surface: 88.0324	Volume: 160.25
Hydrophobic surface: 263.156	Hydrophilic surface: 98.664

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.