FDA-ZINC04198841

MMsINC code: MMs01727511

• Type: Neutral
• Formula: C₂₈H₃₈NO₄+
• SMILES: O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(Cc1ccc(OCCCC)cc1)C
• InChI: InChI=1/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29-/m0/s1

Potential Energy
Epot(MMFF94)=177.273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.615 g/mol
• logS: -5.23485
• SlogP: 5.0912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492927
• Sterimol/B1: 3.27532
• Sterimol/B2: 4.09327
• Sterimol/B3: 5.21652
• Sterimol/B4: 5.34392
• Sterimol/L: 24.7192

Surface and Volume Properties

• Accessible surface: 775.579
• Positive charged surface: 546.117
• Negative charged surface: 229.462
• Volume: 460.375
• Hydrophobic surface: 663.163
• Hydrophilic surface: 112.416

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0