PUBCHEM-ZINC02383169

MMsINC code: MMs02886252

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])CC(CC)CC
• InChI: InChI=1/C7H14O2/c1-3-6(4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=8.77656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -2.11684
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.220944
• Sterimol/B1: 2.41797
• Sterimol/B2: 3.12065
• Sterimol/B3: 3.12765
• Sterimol/B4: 6.75072
• Sterimol/L: 9.10186

Surface and Volume Properties

• Accessible surface: 327.165
• Positive charged surface: 206.468
• Negative charged surface: 120.697
• Volume: 141.625
• Hydrophobic surface: 196.617
• Hydrophilic surface: 130.548

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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