CHEMSTAR-ZINC04658570

MMsINC code: MMs01120134

• Type: Ionized
• Formula: C₃H₈NO+
• SMILES: O=C(C[NH3+])C
• InChI: InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.3025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 74.103 g/mol
• logS: 0.40378
• SlogP: -1.1827
• Reactive groups: 1

Topological Properties

• Globularity: 0.115081
• Sterimol/B1: 2.38798
• Sterimol/B2: 2.38847
• Sterimol/B3: 2.62681
• Sterimol/B4: 3.45316
• Sterimol/L: 8.12528

Surface and Volume Properties

• Accessible surface: 245.716
• Positive charged surface: 190.389
• Negative charged surface: 55.327
• Volume: 83
• Hydrophobic surface: 123.49
• Hydrophilic surface: 122.226

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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