MMsINC Database Search


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MMsINC code: MMs02396999

Type: Neutral
Formula: C₉H₁₆O₇

SMILES:

O1C(CO)C(OC(=O)C)C(O)C(O)C1OC

InChI:

InChI=1/C9H16O7/c1-4(11)15-8-5(3-10)16-9(14-2)7(13)6(8)12/h5-10,12-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4104 kcal/mol

Physical Properties
Molecular Weight: 236.22 g/mol	logS: 0.2867	SlogP: -1.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0938916	Sterimol/B1: 2.71391	Sterimol/B2: 3.6	Sterimol/B3: 4.65528
Sterimol/B4: 5.59475	Sterimol/L: 13.5063

Surface and Volume Properties
Accessible surface: 441.483	Positive charged surface: 340.793	Negative charged surface: 100.691	Volume: 207.875
Hydrophobic surface: 272.113	Hydrophilic surface: 169.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.