ACROSORGANICS-ZINC01664996

MMsINC code: MMs00010376

• Type: Neutral
• Formula: C₄H₁₀N+
• SMILES: [NH3+]CC(C)=C
• InChI: InChI=1/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3/p+1

Potential Energy
Epot(MMFF94)=-2.34833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.131 g/mol
• logS: 0.22931
• SlogP: -0.1956
• Reactive groups: 0

Topological Properties

• Globularity: 0.214485
• Sterimol/B1: 2.11048
• Sterimol/B2: 2.55079
• Sterimol/B3: 2.93548
• Sterimol/B4: 4.94142
• Sterimol/L: 7.838

Surface and Volume Properties

• Accessible surface: 258.4
• Positive charged surface: 199.204
• Negative charged surface: 59.1963
• Volume: 93.625
• Hydrophobic surface: 143.534
• Hydrophilic surface: 114.866

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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