MMsINC Database Search


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MMsINC code: MMs03416964

Type: Neutral
Formula: C₁₀H₁₈O₉

SMILES:

O1C(CO)C(O)C(O)C1OC1C(O)C(OCC1O)O

InChI:

InChI=1/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,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)=114.49 kcal/mol

Physical Properties
Molecular Weight: 282.245 g/mol	logS: 1.13764	SlogP: -4.119	Reactive groups: 0

Topological Properties
Globularity: 0.101108	Sterimol/B1: 2.98077	Sterimol/B2: 2.99341	Sterimol/B3: 3.81672
Sterimol/B4: 6.37731	Sterimol/L: 12.6441

Surface and Volume Properties
Accessible surface: 466.763	Positive charged surface: 361.742	Negative charged surface: 105.02	Volume: 231.5
Hydrophobic surface: 188.801	Hydrophilic surface: 277.962

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 8

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.