MMsINC Database Search


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MMsINC code: MMs00023930

Type: Neutral
Formula: C₈H₁₈O

SMILES:

OC(C(C(CC)C)C)C

InChI:

InChI=1/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4136 kcal/mol

Physical Properties
Molecular Weight: 130.231 g/mol	logS: -1.99162	SlogP: 2.0494	Reactive groups: 0

Topological Properties
Globularity: 0.221111	Sterimol/B1: 2.85993	Sterimol/B2: 3.47371	Sterimol/B3: 3.92326
Sterimol/B4: 4.00869	Sterimol/L: 10.8558

Surface and Volume Properties
Accessible surface: 333.629	Positive charged surface: 235.835	Negative charged surface: 97.7938	Volume: 157.375
Hydrophobic surface: 217.245	Hydrophilic surface: 116.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.