ACROSORGANICS-ZINC00162643

MMsINC code: MMs00006034

• Type: Neutral
• Formula: C₅H₁₁NO₂
• SMILES: O(C(=O)CCN)CC
• InChI: InChI=1/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3

Potential Energy
Epot(MMFF94)=-0.89534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.148 g/mol
• logS: 0.1008
• SlogP: -0.1017
• Reactive groups: 1

Topological Properties

• Globularity: 0.0452385
• Sterimol/B1: 2.33885
• Sterimol/B2: 2.51246
• Sterimol/B3: 2.55575
• Sterimol/B4: 3.61451
• Sterimol/L: 11.829

Surface and Volume Properties

• Accessible surface: 319.508
• Positive charged surface: 246.322
• Negative charged surface: 73.1861
• Volume: 123.875
• Hydrophobic surface: 190.419
• Hydrophilic surface: 129.089

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