PUBCHEM-ZINC06385628

MMsINC code: MMs03699857

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)CCC([NH3+])C)CC
• InChI: InChI=1/C7H15NO2/c1-3-10-7(9)5-4-6(2)8/h6H,3-5,8H2,1-2H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=1.34744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.40379
• SlogP: -0.0399
• Reactive groups: 1

Topological Properties

• Globularity: 0.0534493
• Sterimol/B1: 2.66511
• Sterimol/B2: 2.91284
• Sterimol/B3: 3.06486
• Sterimol/B4: 3.7853
• Sterimol/L: 13.3318

Surface and Volume Properties

• Accessible surface: 382.27
• Positive charged surface: 305.495
• Negative charged surface: 76.7752
• Volume: 160.625
• Hydrophobic surface: 238.794
• Hydrophilic surface: 143.476

Pharmacophoric Properties

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