ACROSORGANICS-ZINC03880808

MMsINC code: MMs00016289

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: OC1CCC[NH2+]C1
• InChI: InChI=1/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=16.1707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.31707
• SlogP: -1.2955
• Reactive groups: 0

Topological Properties

• Globularity: 0.250691
• Sterimol/B1: 2.45802
• Sterimol/B2: 2.61522
• Sterimol/B3: 3.05835
• Sterimol/B4: 5.22452
• Sterimol/L: 8.54781

Surface and Volume Properties

• Accessible surface: 277.37
• Positive charged surface: 243.939
• Negative charged surface: 33.4311
• Volume: 111
• Hydrophobic surface: 174.39
• Hydrophilic surface: 102.98

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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