PUBCHEM-ZINC01529525

MMsINC code: MMs02812913

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OCCCCC(=O)[O-]
• InChI: InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=4.13411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: 0.07025
• SlogP: -1.1011
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839034
• Sterimol/B1: 2.42128
• Sterimol/B2: 2.53426
• Sterimol/B3: 2.89277
• Sterimol/B4: 3.1154
• Sterimol/L: 10.8672

Surface and Volume Properties

• Accessible surface: 295.97
• Positive charged surface: 189.081
• Negative charged surface: 106.889
• Volume: 113.25
• Hydrophobic surface: 147.154
• Hydrophilic surface: 148.816

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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