PUBCHEM-ZINC00280745

MMsINC code: MMs02650036

• Type: Ionized
• Formula: C₈H₁₆NO₂+
• SMILES: O(C(=O)C1[NH+](CCC1)C)CC
• InChI: InChI=1/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=21.9753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.221 g/mol
• logS: -0.7518
• SlogP: -0.7734
• Reactive groups: 0

Topological Properties

• Globularity: 0.114389
• Sterimol/B1: 2.85844
• Sterimol/B2: 3.56775
• Sterimol/B3: 4.13153
• Sterimol/B4: 4.15902
• Sterimol/L: 11.525

Surface and Volume Properties

• Accessible surface: 380.636
• Positive charged surface: 313.63
• Negative charged surface: 67.006
• Volume: 169.75
• Hydrophobic surface: 291.583
• Hydrophilic surface: 89.053

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