ACROSORGANICS-ZINC01699959

MMsINC code: MMs00011342

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O(C(=O)CCCCC(=O)[O-])C
• InChI: InChI=1/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.42238
• SlogP: -0.5303
• Reactive groups: 1

Topological Properties

• Globularity: 0.0376269
• Sterimol/B1: 2.38505
• Sterimol/B2: 2.38574
• Sterimol/B3: 3.23287
• Sterimol/B4: 3.26907
• Sterimol/L: 13.7855

Surface and Volume Properties

• Accessible surface: 369.205
• Positive charged surface: 253.195
• Negative charged surface: 116.01
• Volume: 152
• Hydrophobic surface: 225.899
• Hydrophilic surface: 143.306

Pharmacophoric Properties

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