PUBCHEM-ZINC06379468

MMsINC code: MMs03692754

• Type: Ionized
• Formula: C₁₀H₁₈NO₄S-
• SMILES: S(CCCC)CC[NH+](CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C10H19NO4S/c1-2-3-5-16-6-4-11(7-9(12)13)8-10(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)/p-1

Potential Energy
Epot(MMFF94)=47.1536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.323 g/mol
• logS: -2.0127
• SlogP: -3.0956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0489687
• Sterimol/B1: 3.0584
• Sterimol/B2: 3.19086
• Sterimol/B3: 4.52658
• Sterimol/B4: 4.88131
• Sterimol/L: 15.5894

Surface and Volume Properties

• Accessible surface: 485.988
• Positive charged surface: 298.159
• Negative charged surface: 187.829
• Volume: 236
• Hydrophobic surface: 252.139
• Hydrophilic surface: 233.849

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• 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