ACROSORGANICS-ZINC01576782

MMsINC code: MMs00009367

• Type: Neutral
• Formula: C₃H₉NO
• SMILES: OCC(N)C
• InChI: InChI=1/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=10.756 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: 0.305908
• Sterimol/B1: 2.29907
• Sterimol/B2: 2.59181
• Sterimol/B3: 2.98632
• Sterimol/B4: 4.57478
• Sterimol/L: 7.4298

Surface and Volume Properties

• Accessible surface: 244.59
• Positive charged surface: 199.504
• Negative charged surface: 45.0858
• Volume: 84.125
• Hydrophobic surface: 117.925
• Hydrophilic surface: 126.665

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