MMsINC Database Search


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MMsINC code: MMs00025672

Type: Neutral
Formula: C₉H₁₆O₆

SMILES:

O1C2OC(OC2C(O)C1C(O)CO)(C)C

InChI:

InChI=1/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2499 kcal/mol

Physical Properties
Molecular Weight: 220.221 g/mol	logS: -0.29963	SlogP: -1.4231	Reactive groups: 0

Topological Properties
Globularity: 0.163156	Sterimol/B1: 3.58057	Sterimol/B2: 3.75402	Sterimol/B3: 3.80599
Sterimol/B4: 4.05503	Sterimol/L: 12.2076

Surface and Volume Properties
Accessible surface: 404.382	Positive charged surface: 292.509	Negative charged surface: 111.873	Volume: 194.375
Hydrophobic surface: 202.463	Hydrophilic surface: 201.919

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.