ACROSORGANICS-ZINC04262536

MMsINC code: MMs00017617

• Type: Ionized
• Formula: C₆H₁₃N₂O+
• SMILES: O=C(N)C1CCCC1[NH3+]
• InChI: InChI=1/C6H12N2O/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H2,8,9)/p+1/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=-3.43029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.183 g/mol
• logS: -0.0467
• SlogP: -1.1177
• Reactive groups: 0

Topological Properties

• Globularity: 0.257454
• Sterimol/B1: 2.14303
• Sterimol/B2: 2.80158
• Sterimol/B3: 3.42402
• Sterimol/B4: 5.61613
• Sterimol/L: 8.88807

Surface and Volume Properties

• Accessible surface: 309.902
• Positive charged surface: 257.746
• Negative charged surface: 52.1558
• Volume: 134
• Hydrophobic surface: 161.059
• Hydrophilic surface: 148.843

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1