MMsINC Database Search


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MMsINC code: MMs03687037

Type: Neutral
Formula: C₁₀H₁₈O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCC1OC1

InChI:

InChI=1/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7-,8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8403 kcal/mol

Physical Properties
Molecular Weight: 250.247 g/mol	logS: 0.41152	SlogP: -2.4082	Reactive groups: 1

Topological Properties
Globularity: 0.0764648	Sterimol/B1: 2.89234	Sterimol/B2: 3.46292	Sterimol/B3: 4.63732
Sterimol/B4: 5.46109	Sterimol/L: 13.5367

Surface and Volume Properties
Accessible surface: 475.175	Positive charged surface: 352.016	Negative charged surface: 123.159	Volume: 220.125
Hydrophobic surface: 280.179	Hydrophilic surface: 194.996

Pharmacophoric Properties
Hydrogen bond donors: 4	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.