ACROSORGANICS-ZINC00162641

MMsINC code: MMs00006033

• Type: Ionized
• Formula: C₅H₁₂NO₂+
• SMILES: O(C(=O)C([NH3+])C)CC
• InChI: InChI=1/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=12.2032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.156 g/mol
• logS: -0.3201
• SlogP: -0.8201
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825454
• Sterimol/B1: 2.81822
• Sterimol/B2: 2.99937
• Sterimol/B3: 3.22312
• Sterimol/B4: 3.85177
• Sterimol/L: 10.5823

Surface and Volume Properties

• Accessible surface: 321.483
• Positive charged surface: 254.113
• Negative charged surface: 67.3694
• Volume: 125.75
• Hydrophobic surface: 180.605
• Hydrophilic surface: 140.878

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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