PUBCHEM-ZINC05131941

MMsINC code: MMs03206875

• Type: Ionized
• Formula: C₃H₁₁N₂O+
• SMILES: OCC([NH3+])CN
• InChI: InChI=1/C3H10N2O/c4-1-3(5)2-6/h3,6H,1-2,4-5H2/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=11.0483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.134 g/mol
• logS: 1.25367
• SlogP: -2.4521
• Reactive groups: 0

Topological Properties

• Globularity: 0.161029
• Sterimol/B1: 2.40196
• Sterimol/B2: 2.53845
• Sterimol/B3: 3.06403
• Sterimol/B4: 4.14042
• Sterimol/L: 9.0096

Surface and Volume Properties

• Accessible surface: 270.55
• Positive charged surface: 243.897
• Negative charged surface: 26.6531
• Volume: 96.5
• Hydrophobic surface: 102.995
• Hydrophilic surface: 167.555

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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