PUBCHEM-ZINC04202762

MMsINC code: MMs03099020

• Type: Ionized
• Formula: C₆H₁₂NO₂+
• SMILES: O(C(=O)C1CC[NH2+]C1)C
• InChI: InChI=1/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=4.22718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.167 g/mol
• logS: 0.15165
• SlogP: -1.2573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0975291
• Sterimol/B1: 2.62791
• Sterimol/B2: 3.08897
• Sterimol/B3: 3.17908
• Sterimol/B4: 3.8729
• Sterimol/L: 10.2515

Surface and Volume Properties

• Accessible surface: 321.183
• Positive charged surface: 285.609
• Negative charged surface: 35.5743
• Volume: 131.5
• Hydrophobic surface: 223.789
• Hydrophilic surface: 97.394

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