MMsINC Database Search


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MMsINC code: MMs03819859

Type: Neutral
Formula: C₁₁H₁₈O₈

SMILES:

O1C(COC(=O)C)C(O)C(O)C(OC(=O)C)C1OC

InChI:

InChI=1/C11H18O8/c1-5(12)17-4-7-8(14)9(15)10(18-6(2)13)11(16-3)19-7/h7-11,14-15H,4H2,1-3H3/t7-,8+,9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4324 kcal/mol

Physical Properties
Molecular Weight: 278.257 g/mol	logS: -0.33137	SlogP: -1.4257	Reactive groups: 0

Topological Properties
Globularity: 0.100509	Sterimol/B1: 3.25852	Sterimol/B2: 3.63045	Sterimol/B3: 4.57961
Sterimol/B4: 5.81563	Sterimol/L: 15.5191

Surface and Volume Properties
Accessible surface: 503.951	Positive charged surface: 365.356	Negative charged surface: 138.594	Volume: 245.125
Hydrophobic surface: 337.644	Hydrophilic surface: 166.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.