NCID-ZINC04411233

MMsINC code: MMs02385916

• Type: Ionized
• Formula: C₇H₉O₄-
• SMILES: O1C(CCC1=O)CCC(=O)[O-]
• InChI: InChI=1/C7H10O4/c8-6(9)3-1-5-2-4-7(10)11-5/h5H,1-4H2,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=5.66534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.145 g/mol
• logS: -0.57122
• SlogP: -0.7779
• Reactive groups: 0

Topological Properties

• Globularity: 0.0954567
• Sterimol/B1: 2.32125
• Sterimol/B2: 2.77742
• Sterimol/B3: 2.90016
• Sterimol/B4: 4.90906
• Sterimol/L: 11.2162

Surface and Volume Properties

• Accessible surface: 331.913
• Positive charged surface: 194.279
• Negative charged surface: 137.634
• Volume: 140.5
• Hydrophobic surface: 169.182
• Hydrophilic surface: 162.731

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