MMsINC Database Search


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MMsINC code: MMs00058782

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1C(CO)C(O)C(O)C(C)C1O

InChI:

InChI=1/C7H14O5/c1-3-5(9)6(10)4(2-8)12-7(3)11/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7924 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.64387	SlogP: -1.9462	Reactive groups: 0

Topological Properties
Globularity: 0.141711	Sterimol/B1: 2.93697	Sterimol/B2: 3.20276	Sterimol/B3: 4.3912
Sterimol/B4: 4.65565	Sterimol/L: 10.6666

Surface and Volume Properties
Accessible surface: 357.776	Positive charged surface: 269.852	Negative charged surface: 87.9238	Volume: 158.875
Hydrophobic surface: 153.875	Hydrophilic surface: 203.901

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

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.