NCID-ZINC04887607

MMsINC code: MMs02412933

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)CC([NH3+])C)CC
• InChI: InChI=1/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-8.0321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -0.20202
• SlogP: -0.43
• Reactive groups: 1

Topological Properties

• Globularity: 0.0589966
• Sterimol/B1: 2.89365
• Sterimol/B2: 2.91627
• Sterimol/B3: 3.00983
• Sterimol/B4: 3.68724
• Sterimol/L: 11.977

Surface and Volume Properties

• Accessible surface: 352.437
• Positive charged surface: 281.379
• Negative charged surface: 71.0582
• Volume: 143.25
• Hydrophobic surface: 219.977
• Hydrophilic surface: 132.46

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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