PUBCHEM-ZINC05847955

MMsINC code: MMs03414900

• Type: Ionized
• Formula: C₉H₂₂NO₂+
• SMILES: O(C(CO)C)CC[NH+](CC)CC
• InChI: InChI=1/C9H21NO2/c1-4-10(5-2)6-7-12-9(3)8-11/h9,11H,4-8H2,1-3H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=29.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.28 g/mol
• logS: -0.38577
• SlogP: -0.6915
• Reactive groups: 0

Topological Properties

• Globularity: 0.173975
• Sterimol/B1: 2.34092
• Sterimol/B2: 2.45617
• Sterimol/B3: 4.47121
• Sterimol/B4: 5.59785
• Sterimol/L: 11.63

Surface and Volume Properties

• Accessible surface: 416.606
• Positive charged surface: 333.953
• Negative charged surface: 82.6535
• Volume: 203.5
• Hydrophobic surface: 304.759
• Hydrophilic surface: 111.847

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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