NCID-ZINC01725026

MMsINC code: MMs02348926

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=1.34699 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: 0.0534208
• Sterimol/B1: 2.66526
• Sterimol/B2: 2.91356
• Sterimol/B3: 3.06372
• Sterimol/B4: 3.78439
• Sterimol/L: 13.3308

Surface and Volume Properties

• Accessible surface: 381.899
• Positive charged surface: 304.385
• Negative charged surface: 77.5135
• Volume: 160.25
• Hydrophobic surface: 237.602
• Hydrophilic surface: 144.297

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