MMsINC Database Search


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MMsINC code: MMs02384597

Type: Neutral
Formula: C₉H₁₈O₈

SMILES:

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

InChI:

InChI=1/C9H18O8/c1-16-9-7(15)5(13)6(14)8(17-9)4(12)3(11)2-10/h3-15H,2H2,1H3/t3-,4-,5-,6+,7+,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6354 kcal/mol

Physical Properties
Molecular Weight: 254.235 g/mol	logS: 1.30985	SlogP: -3.8455	Reactive groups: 0

Topological Properties
Globularity: 0.128886	Sterimol/B1: 2.34538	Sterimol/B2: 3.04059	Sterimol/B3: 3.72555
Sterimol/B4: 7.51793	Sterimol/L: 12.6671

Surface and Volume Properties
Accessible surface: 444.133	Positive charged surface: 354.211	Negative charged surface: 89.9224	Volume: 218
Hydrophobic surface: 200.879	Hydrophilic surface: 243.254

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.