PUBCHEM-ZINC06361564

MMsINC code: MMs03687062

• Type: Ionized
• Formula: C₆H₁₄NO₃+
• SMILES: OC1C(C[NH2+]CC1O)CO
• InChI: InChI=1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/p+1/t4-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=19.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: 1.04936
• SlogP: -3.1063
• Reactive groups: 0

Topological Properties

• Globularity: 0.263967
• Sterimol/B1: 2.42542
• Sterimol/B2: 3.11542
• Sterimol/B3: 3.48934
• Sterimol/B4: 4.91111
• Sterimol/L: 9.77686

Surface and Volume Properties

• Accessible surface: 323.43
• Positive charged surface: 282.103
• Negative charged surface: 41.327
• Volume: 142
• Hydrophobic surface: 146.298
• Hydrophilic surface: 177.132

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1