NCID-ZINC01759628

MMsINC code: MMs02366581

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: O(C(CCC)CC(=O)[O-])C
• InChI: InChI=1/C7H14O3/c1-3-4-6(10-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=11.2288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.91559
• SlogP: -0.0585
• Reactive groups: 0

Topological Properties

• Globularity: 0.136117
• Sterimol/B1: 2.81623
• Sterimol/B2: 3.1644
• Sterimol/B3: 4.04961
• Sterimol/B4: 4.64176
• Sterimol/L: 10.2622

Surface and Volume Properties

• Accessible surface: 346.835
• Positive charged surface: 246.134
• Negative charged surface: 100.701
• Volume: 150
• Hydrophobic surface: 234.349
• Hydrophilic surface: 112.486

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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