NCID-ZINC01555585

MMsINC code: MMs02219249

• Type: Ionized
• Formula: C₈H₁₄NO₃-
• SMILES: O=C(N(CC)CC)CCC(=O)[O-]
• InChI: InChI=1/C8H15NO3/c1-3-9(4-2)7(10)5-6-8(11)12/h3-6H2,1-2H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=2.99761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.204 g/mol
• logS: -0.33167
• SlogP: -0.6151
• Reactive groups: 0

Topological Properties

• Globularity: 0.110936
• Sterimol/B1: 2.435
• Sterimol/B2: 2.55221
• Sterimol/B3: 3.27535
• Sterimol/B4: 6.2643
• Sterimol/L: 12.1549

Surface and Volume Properties

• Accessible surface: 383.577
• Positive charged surface: 245.593
• Negative charged surface: 137.985
• Volume: 174.625
• Hydrophobic surface: 215.318
• Hydrophilic surface: 168.259

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