MMsINC Database Search


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MMsINC code: MMs00023924

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OCC(CCCCC)CO

InChI:

InChI=1/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7821 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -1.64988	SlogP: 1.1675	Reactive groups: 0

Topological Properties
Globularity: 0.0672122	Sterimol/B1: 2.6883	Sterimol/B2: 3.03267	Sterimol/B3: 3.96156
Sterimol/B4: 4.33933	Sterimol/L: 12.1962

Surface and Volume Properties
Accessible surface: 386.002	Positive charged surface: 317.316	Negative charged surface: 68.6866	Volume: 168.125
Hydrophobic surface: 265.91	Hydrophilic surface: 120.092

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

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.