ACROSORGANICS-ZINC04658588

MMsINC code: MMs00018446

• Type: Neutral
• Formula: C₃H₉NO
• SMILES: OC(CN)C
• InChI: InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1

Potential Energy
Epot(MMFF94)=12.8702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 75.111 g/mol
• logS: 0.59343
• SlogP: -0.6741
• Reactive groups: 0

Topological Properties

• Globularity: 0.179554
• Sterimol/B1: 2.36066
• Sterimol/B2: 2.65603
• Sterimol/B3: 2.79906
• Sterimol/B4: 3.87628
• Sterimol/L: 8.176

Surface and Volume Properties

• Accessible surface: 249.991
• Positive charged surface: 197.651
• Negative charged surface: 52.3401
• Volume: 83.875
• Hydrophobic surface: 115.57
• Hydrophilic surface: 134.421

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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