ACROSORGANICS-ZINC05023935

MMsINC code: MMs00018658

• Type: Tautomer
• Formula: C₅H₁₄N+
• SMILES: [NH3+]C(CC)CC
• InChI: InChI=1/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=0.908045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.174 g/mol
• logS: -0.31547
• SlogP: 0.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.15135
• Sterimol/B1: 2.57954
• Sterimol/B2: 3.12386
• Sterimol/B3: 3.13858
• Sterimol/B4: 3.48459
• Sterimol/L: 9.78823

Surface and Volume Properties

• Accessible surface: 292.366
• Positive charged surface: 241.401
• Negative charged surface: 50.9656
• Volume: 115
• Hydrophobic surface: 196.184
• Hydrophilic surface: 96.182

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