PUBCHEM-ZINC06385676

MMsINC code: MMs03699908

• Type: Ionized
• Formula: C₆H₁₄NO₃+
• SMILES: O(C(=O)CC(O)C[NH3+])CC
• InChI: InChI=1/C6H13NO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4,7H2,1H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-0.416549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: 0.32773
• SlogP: -1.4576
• Reactive groups: 1

Topological Properties

• Globularity: 0.0460967
• Sterimol/B1: 2.62083
• Sterimol/B2: 2.66856
• Sterimol/B3: 2.97875
• Sterimol/B4: 3.79487
• Sterimol/L: 12.9572

Surface and Volume Properties

• Accessible surface: 360.22
• Positive charged surface: 294.655
• Negative charged surface: 65.5644
• Volume: 148
• Hydrophobic surface: 199.542
• Hydrophilic surface: 160.678

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