MMsINC Database Search


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MMsINC code: MMs00016487

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)=96.051 kcal/mol

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

Topological Properties
Globularity: 0.0770616	Sterimol/B1: 3.03939	Sterimol/B2: 3.19321	Sterimol/B3: 3.26663
Sterimol/B4: 3.73088	Sterimol/L: 14.0965

Surface and Volume Properties
Accessible surface: 395.549	Positive charged surface: 289.679	Negative charged surface: 105.87	Volume: 185.125
Hydrophobic surface: 140.248	Hydrophilic surface: 255.301

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.