MMsINC Database Search


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MMsINC code: MMs02334533

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(CC(CC)CO)CC

InChI:

InChI=1/C8H18O2/c1-3-7(6-9)5-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8458 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.83497	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.125181	Sterimol/B1: 2.06575	Sterimol/B2: 3.20444	Sterimol/B3: 3.2278
Sterimol/B4: 6.4901	Sterimol/L: 11.175

Surface and Volume Properties
Accessible surface: 366.874	Positive charged surface: 280.472	Negative charged surface: 86.402	Volume: 169.125
Hydrophobic surface: 239.478	Hydrophilic surface: 127.396

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.