MMsINC Database Search


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MMsINC code: MMs03090448

Type: Neutral
Formula: C₇H₁₆O₇

SMILES:

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

InChI:

InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/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)=84.511 kcal/mol

Physical Properties
Molecular Weight: 212.198 g/mol	logS: 1.82724	SlogP: -4.2245	Reactive groups: 0

Topological Properties
Globularity: 0.0890128	Sterimol/B1: 2.83763	Sterimol/B2: 3.34647	Sterimol/B3: 3.49168
Sterimol/B4: 3.75348	Sterimol/L: 14.0946

Surface and Volume Properties
Accessible surface: 399.015	Positive charged surface: 283.405	Negative charged surface: 115.61	Volume: 182.75
Hydrophobic surface: 127.87	Hydrophilic surface: 271.145

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.