MMsINC Database Search


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MMsINC code: MMs00014078

Type: Neutral
Formula: C₆H₁₄O₂

SMILES:

OC(CCCC)CO

InChI:

InChI=1/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2219 kcal/mol

Physical Properties
Molecular Weight: 118.176 g/mol	logS: -0.74488	SlogP: 0.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0889052	Sterimol/B1: 2.73355	Sterimol/B2: 3.05432	Sterimol/B3: 3.18252
Sterimol/B4: 3.28972	Sterimol/L: 11.8942

Surface and Volume Properties
Accessible surface: 328.769	Positive charged surface: 256.868	Negative charged surface: 71.9011	Volume: 133
Hydrophobic surface: 211.948	Hydrophilic surface: 116.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.