MMsINC Database Search


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MMsINC code: MMs02472391

Type: Neutral
Formula: C₈H₁₆O₄

SMILES:

O1C(CO)C(O)CCC1OCC

InChI:

InChI=1/C8H16O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h6-10H,2-5H2,1H3/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8066 kcal/mol

Physical Properties
Molecular Weight: 176.212 g/mol	logS: -0.23106	SlogP: -0.1188	Reactive groups: 0

Topological Properties
Globularity: 0.230306	Sterimol/B1: 2.44618	Sterimol/B2: 4.41834	Sterimol/B3: 4.7727
Sterimol/B4: 4.88674	Sterimol/L: 10.2279

Surface and Volume Properties
Accessible surface: 381.516	Positive charged surface: 304.226	Negative charged surface: 77.2894	Volume: 173.5
Hydrophobic surface: 253.404	Hydrophilic surface: 128.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.