MMsINC Database Search


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MMsINC code: MMs02383591

Type: Neutral
Formula: C₈H₁₆O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5+,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8113 kcal/mol

Physical Properties
Molecular Weight: 224.209 g/mol	logS: 1.10731	SlogP: -3.2064	Reactive groups: 0

Topological Properties
Globularity: 0.167283	Sterimol/B1: 2.10732	Sterimol/B2: 2.62165	Sterimol/B3: 3.48215
Sterimol/B4: 7.38447	Sterimol/L: 11.465

Surface and Volume Properties
Accessible surface: 396.399	Positive charged surface: 322.657	Negative charged surface: 73.7422	Volume: 192.25
Hydrophobic surface: 186.163	Hydrophilic surface: 210.236

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.