PUBCHEM-ZINC02835858

MMsINC code: MMs02934020

• Type: Neutral
• Formula: C₈H₁₄O₅
• SMILES: O(C(=O)CCC(O)=O)CCCCO
• InChI: InChI=1/C8H14O5/c9-5-1-2-6-13-8(12)4-3-7(10)11/h9H,1-6H2,(H,10,11)

Potential Energy
Epot(MMFF94)=-1.3973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.195 g/mol
• logS: 0.04061
• SlogP: 0.1669
• Reactive groups: 1

Topological Properties

• Globularity: 0.0229277
• Sterimol/B1: 2.37498
• Sterimol/B2: 2.37593
• Sterimol/B3: 2.78529
• Sterimol/B4: 3.74815
• Sterimol/L: 16.4631

Surface and Volume Properties

• Accessible surface: 423.108
• Positive charged surface: 304.975
• Negative charged surface: 118.133
• Volume: 179.5
• Hydrophobic surface: 230.778
• Hydrophilic surface: 192.33

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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