PUBCHEM-ZINC05131786

MMsINC code: MMs03206679

• Type: Neutral
• Formula: C₃H₁₀N₂O
• SMILES: OCC(N)CN
• InChI: InChI=1/C3H10N2O/c4-1-3(5)2-6/h3,6H,1-2,4-5H2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=21.0322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.126 g/mol
• logS: 1.22928
• SlogP: -1.7353
• Reactive groups: 0

Topological Properties

• Globularity: 0.172777
• Sterimol/B1: 2.48684
• Sterimol/B2: 2.56749
• Sterimol/B3: 3.1567
• Sterimol/B4: 4.22242
• Sterimol/L: 9.103

Surface and Volume Properties

• Accessible surface: 266.542
• Positive charged surface: 225.172
• Negative charged surface: 41.37
• Volume: 95
• Hydrophobic surface: 100.183
• Hydrophilic surface: 166.359

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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