PUBCHEM-ZINC05178474

MMsINC code: MMs03220894

• Type: Neutral
• Formula: C₈H₁₄O₆
• SMILES: O(C(=O)CCC(O)=O)CCOCCO
• InChI: InChI=1/C8H14O6/c9-3-4-13-5-6-14-8(12)2-1-7(10)11/h9H,1-6H2,(H,10,11)

Potential Energy
Epot(MMFF94)=17.4166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.194 g/mol
• logS: 0.30151
• SlogP: -0.5967
• Reactive groups: 1

Topological Properties

• Globularity: 0.0500223
• Sterimol/B1: 2.80417
• Sterimol/B2: 3.4158
• Sterimol/B3: 3.75109
• Sterimol/B4: 4.12185
• Sterimol/L: 14.84

Surface and Volume Properties

• Accessible surface: 449.333
• Positive charged surface: 339.692
• Negative charged surface: 109.641
• Volume: 187.125
• Hydrophobic surface: 256.35
• Hydrophilic surface: 192.983

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1