MMsINC Database Search


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MMsINC code: MMs00022424

Type: Neutral
Formula: C₅H₁₂O₃

SMILES:

O(CC(O)CO)CC

InChI:

InChI=1/C5H12O3/c1-2-8-4-5(7)3-6/h5-7H,2-4H2,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4551 kcal/mol

Physical Properties
Molecular Weight: 120.148 g/mol	logS: 0.34469	SlogP: -0.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0815885	Sterimol/B1: 2.64347	Sterimol/B2: 3.13151	Sterimol/B3: 3.19322
Sterimol/B4: 3.24318	Sterimol/L: 11.7742

Surface and Volume Properties
Accessible surface: 326.479	Positive charged surface: 257.401	Negative charged surface: 69.0774	Volume: 124
Hydrophobic surface: 198.638	Hydrophilic surface: 127.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.