MMsINC Database Search


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MMsINC code: MMs02452094

Type: Neutral
Formula: C₁₀H₁₈O₈

SMILES:

O(C(=O)C)CC(O)C(O)C(O)C(O)COC(=O)C

InChI:

InChI=1/C10H18O8/c1-5(11)17-3-7(13)9(15)10(16)8(14)4-18-6(2)12/h7-10,13-16H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2447 kcal/mol

Physical Properties
Molecular Weight: 266.246 g/mol	logS: 0.38856	SlogP: -2.4438	Reactive groups: 0

Topological Properties
Globularity: 0.0419054	Sterimol/B1: 2.72323	Sterimol/B2: 3.13812	Sterimol/B3: 3.64833
Sterimol/B4: 3.81299	Sterimol/L: 18.1613

Surface and Volume Properties
Accessible surface: 500.809	Positive charged surface: 325.555	Negative charged surface: 175.254	Volume: 235.5
Hydrophobic surface: 283.75	Hydrophilic surface: 217.059

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.