MMsINC Database Search


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MMsINC code: MMs03209380

Type: Neutral
Formula: C₅H₁₀O₃

SMILES:

OC1C(O)CCC1O

InChI:

InChI=1/C5H10O3/c6-3-1-2-4(7)5(3)8/h3-8H,1-2H2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1471 kcal/mol

Physical Properties
Molecular Weight: 118.132 g/mol	logS: 0.4647	SlogP: -1.1371	Reactive groups: 0

Topological Properties
Globularity: 0.26831	Sterimol/B1: 2.23159	Sterimol/B2: 2.72092	Sterimol/B3: 3.20773
Sterimol/B4: 5.20595	Sterimol/L: 8.8248

Surface and Volume Properties
Accessible surface: 285.585	Positive charged surface: 220.199	Negative charged surface: 65.3856	Volume: 112.875
Hydrophobic surface: 140.472	Hydrophilic surface: 145.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.