PUBCHEM-ZINC02048738

MMsINC code: MMs02865906

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

Potential Energy
Epot(MMFF94)=16.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.4767
• SlogP: -0.201
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769175
• Sterimol/B1: 2.3086
• Sterimol/B2: 2.57802
• Sterimol/B3: 3.22211
• Sterimol/B4: 4.79088
• Sterimol/L: 12.2664

Surface and Volume Properties

• Accessible surface: 358.039
• Positive charged surface: 255.647
• Negative charged surface: 102.392
• Volume: 150
• Hydrophobic surface: 246.714
• Hydrophilic surface: 111.325

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