PUBCHEM-ZINC02570839

MMsINC code: MMs02902668

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])C(CCC)CC=C
• InChI: InChI=1/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=10.4716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -1.96601
• SlogP: 0.7287
• Reactive groups: 0

Topological Properties

• Globularity: 0.104136
• Sterimol/B1: 2.81749
• Sterimol/B2: 2.9869
• Sterimol/B3: 3.24251
• Sterimol/B4: 4.88121
• Sterimol/L: 11.9576

Surface and Volume Properties

• Accessible surface: 359.989
• Positive charged surface: 212.927
• Negative charged surface: 147.062
• Volume: 154.25
• Hydrophobic surface: 218.373
• Hydrophilic surface: 141.616

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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