MMsINC Database Search


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MMsINC code: MMs02393611

Type: Neutral
Formula: C₆H₁₀O₅

SMILES:

O1C(=O)C(O)CC1C(O)CO

InChI:

InChI=1/C6H10O5/c7-2-4(9)5-1-3(8)6(10)11-5/h3-5,7-9H,1-2H2/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8647 kcal/mol

Physical Properties
Molecular Weight: 162.141 g/mol	logS: 0.2583	SlogP: -1.984	Reactive groups: 0

Topological Properties
Globularity: 0.139592	Sterimol/B1: 2.17802	Sterimol/B2: 2.99749	Sterimol/B3: 3.2851
Sterimol/B4: 5.12149	Sterimol/L: 11.0668

Surface and Volume Properties
Accessible surface: 331.525	Positive charged surface: 227.231	Negative charged surface: 104.294	Volume: 139.5
Hydrophobic surface: 131.377	Hydrophilic surface: 200.148

Pharmacophoric Properties
Hydrogen bond donors: 3	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.