MMsINC Database Search


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MMsINC code: MMs02255646

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

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

InChI:

InChI=1/C8H18O2/c1-6(2)4-8(10)5-7(3)9/h6-10H,4-5H2,1-3H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5136 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -1.27386	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0996462	Sterimol/B1: 2.50918	Sterimol/B2: 2.68034	Sterimol/B3: 3.74824
Sterimol/B4: 4.24833	Sterimol/L: 12.2317

Surface and Volume Properties
Accessible surface: 373.386	Positive charged surface: 275.63	Negative charged surface: 97.7553	Volume: 165.25
Hydrophobic surface: 231.61	Hydrophilic surface: 141.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.