ASINEX-ZINC04974329

MMsINC code: MMs00419491

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O1CCCC1CCC(=O)[O-]
• InChI: InChI=1/C7H12O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-5H2,(H,8,9)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=14.1292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.62554
• SlogP: -0.3045
• Reactive groups: 0

Topological Properties

• Globularity: 0.160582
• Sterimol/B1: 2.52646
• Sterimol/B2: 3.32378
• Sterimol/B3: 3.6307
• Sterimol/B4: 3.9609
• Sterimol/L: 10.989

Surface and Volume Properties

• Accessible surface: 330.733
• Positive charged surface: 226.47
• Negative charged surface: 104.263
• Volume: 139.5
• Hydrophobic surface: 220.579
• Hydrophilic surface: 110.154

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