NCID-ZINC01712887

MMsINC code: MMs02339591

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: O(CCCCC)CC(=O)[O-]
• InChI: InChI=1/C7H14O3/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=26.9382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -1.54889
• SlogP: -0.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552113
• Sterimol/B1: 2.36549
• Sterimol/B2: 2.9286
• Sterimol/B3: 2.95069
• Sterimol/B4: 2.95636
• Sterimol/L: 13.2455

Surface and Volume Properties

• Accessible surface: 374.478
• Positive charged surface: 256.085
• Negative charged surface: 118.394
• Volume: 153
• Hydrophobic surface: 244.206
• Hydrophilic surface: 130.272

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