NCID-ZINC02528042

MMsINC code: MMs02380244

• Type: Ionized
• Formula: C₇H₁₃NO₂
• SMILES: O=C([O-])C1[N+](CCC1)(C)C
• InChI: InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=37.4001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.186 g/mol
• logS: -0.16672
• SlogP: -1.0249
• Reactive groups: 0

Topological Properties

• Globularity: 0.494296
• Sterimol/B1: 2.19632
• Sterimol/B2: 3.71936
• Sterimol/B3: 4.66751
• Sterimol/B4: 5.00282
• Sterimol/L: 7.96284

Surface and Volume Properties

• Accessible surface: 315.282
• Positive charged surface: 242.079
• Negative charged surface: 73.2027
• Volume: 147.625
• Hydrophobic surface: 201.638
• Hydrophilic surface: 113.644

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1