ACROSORGANICS-ZINC01693258

MMsINC code: MMs00011154

• Type: Ionized
• Formula: C₃H₁₁N₂O+
• SMILES: [O-]C(C[NH3+])C[NH3+]
• InChI: InChI=1/C3H9N2O/c4-1-3(6)2-5/h3H,1-2,4-5H2/q-1/p+2

Potential Energy
Epot(MMFF94)=-31.3604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.134 g/mol
• logS: 1.20654
• SlogP: -2.7307
• Reactive groups: 0

Topological Properties

• Globularity: 0.140137
• Sterimol/B1: 2.27209
• Sterimol/B2: 2.5035
• Sterimol/B3: 3.04864
• Sterimol/B4: 4.09991
• Sterimol/L: 8.64277

Surface and Volume Properties

• Accessible surface: 266.308
• Positive charged surface: 241.804
• Negative charged surface: 24.5039
• Volume: 95.5
• Hydrophobic surface: 93.3809
• Hydrophilic surface: 172.9271

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 2
• 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