PUBCHEM-ZINC05819695

MMsINC code: MMs03398801

• Type: Ionized
• Formula: C₉H₁₇O₂-
• SMILES: O=C([O-])C(CCC)(CCC)C
• InChI: InChI=1/C9H18O2/c1-4-6-9(3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=19.9542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.233 g/mol
• logS: -2.52038
• SlogP: 1.3428
• Reactive groups: 0

Topological Properties

• Globularity: 0.147539
• Sterimol/B1: 2.33474
• Sterimol/B2: 3.18894
• Sterimol/B3: 4.36951
• Sterimol/B4: 4.54829
• Sterimol/L: 12.4044

Surface and Volume Properties

• Accessible surface: 376.748
• Positive charged surface: 252.859
• Negative charged surface: 123.889
• Volume: 177
• Hydrophobic surface: 256.206
• Hydrophilic surface: 120.542

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