NCID-ZINC01605678

MMsINC code: MMs02257863

• Type: Ionized
• Formula: C₇H₁₅N₂O₃+
• SMILES: O(C(=O)CC[NH3+])CCCC(=O)N
• InChI: InChI=1/C7H14N2O3/c8-4-3-7(11)12-5-1-2-6(9)10/h1-5,8H2,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=-11.2333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.208 g/mol
• logS: 0.09015
• SlogP: -1.5729
• Reactive groups: 1

Topological Properties

• Globularity: 0.0237285
• Sterimol/B1: 2.38051
• Sterimol/B2: 2.38155
• Sterimol/B3: 3.21379
• Sterimol/B4: 3.91638
• Sterimol/L: 15.2122

Surface and Volume Properties

• Accessible surface: 418.095
• Positive charged surface: 334.741
• Negative charged surface: 83.3537
• Volume: 172.5
• Hydrophobic surface: 183.32
• Hydrophilic surface: 234.775

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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