MMsINC Database Search


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MMsINC code: MMs02452429

Type: Neutral
Formula: C₉H₁₈O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C(O)C1OCC

InChI:

InChI=1/C9H18O7/c1-2-15-9-7(14)5(12)6(13)8(16-9)4(11)3-10/h4-14H,2-3H2,1H3/t4-,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)=78.4613 kcal/mol

Physical Properties
Molecular Weight: 238.236 g/mol	logS: 0.7801	SlogP: -2.8163	Reactive groups: 0

Topological Properties
Globularity: 0.21209	Sterimol/B1: 2.44686	Sterimol/B2: 2.49628	Sterimol/B3: 4.2264
Sterimol/B4: 8.4993	Sterimol/L: 11.2793

Surface and Volume Properties
Accessible surface: 431.517	Positive charged surface: 335.502	Negative charged surface: 96.0142	Volume: 210.125
Hydrophobic surface: 198.441	Hydrophilic surface: 233.076

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.