MMsINC Database Search


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MMsINC code: MMs00007120

Type: Neutral
Formula: C₆H₁₄O₃

SMILES:

OC(C(O)CO)CCC

InChI:

InChI=1/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8952 kcal/mol

Physical Properties
Molecular Weight: 134.175 g/mol	logS: -0.02712	SlogP: -0.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0944258	Sterimol/B1: 2.79733	Sterimol/B2: 3.14679	Sterimol/B3: 3.29387
Sterimol/B4: 3.71279	Sterimol/L: 11.9025

Surface and Volume Properties
Accessible surface: 333.76	Positive charged surface: 251.262	Negative charged surface: 82.499	Volume: 139.125
Hydrophobic surface: 182.168	Hydrophilic surface: 151.592

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.