NCID-ZINC04720807

MMsINC code: MMs02396699

• Type: Ionized
• Formula: C₁₄H₂₈NO₄+
• SMILES: O(C(=O)CC[NH+](CCCC)CCC(OCC)=O)CC
• InChI: InChI=1/C14H27NO4/c1-4-7-10-15(11-8-13(16)18-5-2)12-9-14(17)19-6-3/h4-12H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=-1.91766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.381 g/mol
• logS: -1.74284
• SlogP: 0.5778
• Reactive groups: 1

Topological Properties

• Globularity: 0.0663477
• Sterimol/B1: 2.48223
• Sterimol/B2: 2.59602
• Sterimol/B3: 4.27564
• Sterimol/B4: 10.7976
• Sterimol/L: 17.4995

Surface and Volume Properties

• Accessible surface: 620.106
• Positive charged surface: 477.852
• Negative charged surface: 142.254
• Volume: 295.375
• Hydrophobic surface: 460.644
• Hydrophilic surface: 159.462

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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