MMsINC Database Search


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MMsINC code: MMs02858471

Type: Neutral
Formula: C₅H₁₀O₂

SMILES:

O1CCCC1(O)C

InChI:

InChI=1/C5H10O2/c1-5(6)3-2-4-7-5/h6H,2-4H2,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.84912 kcal/mol

Physical Properties
Molecular Weight: 102.133 g/mol	logS: -0.46619	SlogP: 0.5053	Reactive groups: 0

Topological Properties
Globularity: 0.296925	Sterimol/B1: 2.31428	Sterimol/B2: 2.9832	Sterimol/B3: 3.4899
Sterimol/B4: 3.78491	Sterimol/L: 7.92928

Surface and Volume Properties
Accessible surface: 273.735	Positive charged surface: 208.019	Negative charged surface: 65.7161	Volume: 106.5
Hydrophobic surface: 200.117	Hydrophilic surface: 73.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.