PUBCHEM-ZINC05852946

MMsINC code: MMs03417895

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)CC[NH2+]CC)CC
• InChI: InChI=1/C7H15NO2/c1-3-8-6-5-7(9)10-4-2/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-5.97463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.2776
• SlogP: -0.4771
• Reactive groups: 1

Topological Properties

• Globularity: 0.0345895
• Sterimol/B1: 2.27371
• Sterimol/B2: 2.38324
• Sterimol/B3: 2.3877
• Sterimol/B4: 3.94713
• Sterimol/L: 14.512

Surface and Volume Properties

• Accessible surface: 384.345
• Positive charged surface: 305.809
• Negative charged surface: 78.5358
• Volume: 160
• Hydrophobic surface: 266.283
• Hydrophilic surface: 118.062

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