OAKWOOD-ZINC02384180

MMsINC code: MMs02543517

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: OCCCCCCC(=O)[O-]
• InChI: InChI=1/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=3.47319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.64674
• SlogP: -0.3209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522105
• Sterimol/B1: 2.23179
• Sterimol/B2: 2.43957
• Sterimol/B3: 2.49016
• Sterimol/B4: 3.76092
• Sterimol/L: 13.3817

Surface and Volume Properties

• Accessible surface: 358.829
• Positive charged surface: 245.074
• Negative charged surface: 113.755
• Volume: 148.25
• Hydrophobic surface: 210.355
• Hydrophilic surface: 148.474

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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