MMsINC Database Search


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MMsINC code: MMs03506985

Type: Neutral
Formula: C₆H₁₄O₅

SMILES:

OC(C(O)C(O)C)C(O)CO

InChI:

InChI=1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9271 kcal/mol

Physical Properties
Molecular Weight: 166.173 g/mol	logS: 1.09495	SlogP: -2.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0928281	Sterimol/B1: 2.75406	Sterimol/B2: 3.16934	Sterimol/B3: 3.17695
Sterimol/B4: 3.71279	Sterimol/L: 11.9026

Surface and Volume Properties
Accessible surface: 346.974	Positive charged surface: 251.002	Negative charged surface: 95.9719	Volume: 152.125
Hydrophobic surface: 141.202	Hydrophilic surface: 205.772

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.