PUBCHEM-ZINC03619369

MMsINC code: MMs03023764

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)CCC[NH+](C)C)C
• InChI: InChI=1/C7H15NO2/c1-8(2)6-4-5-7(9)10-3/h4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=8.66001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: 0.0441
• SlogP: -0.9159
• Reactive groups: 1

Topological Properties

• Globularity: 0.0548953
• Sterimol/B1: 2.16899
• Sterimol/B2: 2.56358
• Sterimol/B3: 3.06881
• Sterimol/B4: 4.65808
• Sterimol/L: 13.1701

Surface and Volume Properties

• Accessible surface: 376.265
• Positive charged surface: 336.957
• Negative charged surface: 39.3073
• Volume: 163.5
• Hydrophobic surface: 275.623
• Hydrophilic surface: 100.642

Pharmacophoric Properties

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