ACROSORGANICS-ZINC01699871

MMsINC code: MMs00011323

• Type: Neutral
• Formula: C₃H₇NO₂
• SMILES: O(C(=O)CN)C
• InChI: InChI=1/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3

Potential Energy
Epot(MMFF94)=24.8115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.094 g/mol
• logS: 0.30993
• SlogP: -0.8819
• Reactive groups: 1

Topological Properties

• Globularity: 0.0610919
• Sterimol/B1: 2.45693
• Sterimol/B2: 2.47514
• Sterimol/B3: 2.81089
• Sterimol/B4: 3.00864
• Sterimol/L: 9.29036

Surface and Volume Properties

• Accessible surface: 254.402
• Positive charged surface: 207.508
• Negative charged surface: 46.8939
• Volume: 87.125
• Hydrophobic surface: 143.276
• Hydrophilic surface: 111.126

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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