PUBCHEM-ZINC05840868

MMsINC code: MMs03410706

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: O(C(CCC)C(=O)[O-])CC
• InChI: InChI=1/C7H14O3/c1-3-5-6(7(8)9)10-4-2/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=29.2546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -1.36088
• SlogP: -0.0585
• Reactive groups: 0

Topological Properties

• Globularity: 0.103867
• Sterimol/B1: 2.93216
• Sterimol/B2: 2.95672
• Sterimol/B3: 3.03952
• Sterimol/B4: 5.51798
• Sterimol/L: 10.9457

Surface and Volume Properties

• Accessible surface: 359.758
• Positive charged surface: 240.517
• Negative charged surface: 119.241
• Volume: 150.75
• Hydrophobic surface: 232.079
• Hydrophilic surface: 127.679

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