NCID-ZINC05158641

MMsINC code: MMs02444607

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: O1CC([NH2+]CC1)C
• InChI: InChI=1/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=32.7585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.04822
• SlogP: -1.0315
• Reactive groups: 0

Topological Properties

• Globularity: 0.192694
• Sterimol/B1: 2.59279
• Sterimol/B2: 3.0856
• Sterimol/B3: 3.09714
• Sterimol/B4: 3.84332
• Sterimol/L: 8.85686

Surface and Volume Properties

• Accessible surface: 278.819
• Positive charged surface: 245.367
• Negative charged surface: 33.4515
• Volume: 113.125
• Hydrophobic surface: 203.817
• Hydrophilic surface: 75.002

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