MMsINC Database Search


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MMsINC code: MMs02384675

Type: Neutral
Formula: C₉H₁₆O₇

SMILES:

O1COCC(O)C1C(O)C1OCOCC1O

InChI:

InChI=1/C9H16O7/c10-5-1-13-3-15-8(5)7(12)9-6(11)2-14-4-16-9/h5-12H,1-4H2/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)=75.3343 kcal/mol

Physical Properties
Molecular Weight: 236.22 g/mol	logS: 0.73784	SlogP: -2.1851	Reactive groups: 0

Topological Properties
Globularity: 0.119564	Sterimol/B1: 3.36364	Sterimol/B2: 3.52184	Sterimol/B3: 3.81283
Sterimol/B4: 4.27696	Sterimol/L: 12.2155

Surface and Volume Properties
Accessible surface: 411.667	Positive charged surface: 352.038	Negative charged surface: 59.6292	Volume: 200.5
Hydrophobic surface: 234.216	Hydrophilic surface: 177.451

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.