NCID-ZINC01596678

MMsINC code: MMs02250635

• Type: Ionized
• Formula: C₁₁H₂₂NO₄+
• SMILES: O(C(=O)C(CC[NH+](C)C)C(OCC)=O)CC
• InChI: InChI=1/C11H21NO4/c1-5-15-10(13)9(7-8-12(3)4)11(14)16-6-2/h9H,5-8H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=-0.523407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.3 g/mol
• logS: -0.89305
• SlogP: -0.7366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763178
• Sterimol/B1: 2.46402
• Sterimol/B2: 2.73159
• Sterimol/B3: 3.77426
• Sterimol/B4: 9.64538
• Sterimol/L: 13.0145

Surface and Volume Properties

• Accessible surface: 519.662
• Positive charged surface: 421.649
• Negative charged surface: 98.0125
• Volume: 243.375
• Hydrophobic surface: 358.328
• Hydrophilic surface: 161.334

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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