ACROSORGANICS-ZINC02004611

MMsINC code: MMs00012282

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

Potential Energy
Epot(MMFF94)=7.83266 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: 0.366177
• Sterimol/B1: 2.43512
• Sterimol/B2: 2.52879
• Sterimol/B3: 3.29406
• Sterimol/B4: 4.44464
• Sterimol/L: 7.40928

Surface and Volume Properties

• Accessible surface: 243.839
• Positive charged surface: 197.679
• Negative charged surface: 46.1601
• Volume: 84.5
• Hydrophobic surface: 121.215
• Hydrophilic surface: 122.624

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