PUBCHEM-ZINC02522666

MMsINC code: MMs02893347

• Type: Ionized
• Formula: C₇H₁₇N₂O₂+
• SMILES: O=C([O-])CC[NH2+]CCCC[NH3+]
• InChI: InChI=1/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=-9.44954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.225 g/mol
• logS: 0.45819
• SlogP: -3.2881
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379638
• Sterimol/B1: 2.38312
• Sterimol/B2: 2.38728
• Sterimol/B3: 3.01572
• Sterimol/B4: 3.02929
• Sterimol/L: 14.9538

Surface and Volume Properties

• Accessible surface: 397.196
• Positive charged surface: 315.897
• Negative charged surface: 81.2993
• Volume: 169
• Hydrophobic surface: 186.563
• Hydrophilic surface: 210.633

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 2
• 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