ACROSORGANICS-ZINC02168567

MMsINC code: MMs00013088

• Type: Ionized
• Formula: C₁₁H₂₁O₃-
• SMILES: OCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)/p-1

Potential Energy
Epot(MMFF94)=3.64388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.286 g/mol
• logS: -2.70762
• SlogP: 1.2395
• Reactive groups: 0

Topological Properties

• Globularity: 0.0248083
• Sterimol/B1: 2.21617
• Sterimol/B2: 2.43038
• Sterimol/B3: 2.48487
• Sterimol/B4: 3.8036
• Sterimol/L: 18.4519

Surface and Volume Properties

• Accessible surface: 479.256
• Positive charged surface: 354.333
• Negative charged surface: 124.924
• Volume: 218.25
• Hydrophobic surface: 331.809
• Hydrophilic surface: 147.447

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