BACHEM-ZINC02560811

MMsINC code: MMs00483928

• Type: Ionized
• Formula: C₇H₁₄NO₃+
• SMILES: O(C(=O)CCCC([NH3+])C=O)C
• InChI: InChI=1/C7H13NO3/c1-11-7(10)4-2-3-6(8)5-9/h5-6H,2-4,8H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=10.7139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.193 g/mol
• logS: 0.01631
• SlogP: -0.8609
• Reactive groups: 1

Topological Properties

• Globularity: 0.0488992
• Sterimol/B1: 2.81132
• Sterimol/B2: 2.97544
• Sterimol/B3: 3.27122
• Sterimol/B4: 3.50859
• Sterimol/L: 13.6679

Surface and Volume Properties

• Accessible surface: 381.453
• Positive charged surface: 306.839
• Negative charged surface: 74.6144
• Volume: 163.5
• Hydrophobic surface: 218.89
• Hydrophilic surface: 162.563

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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