PUBCHEM-ZINC05434322

MMsINC code: MMs03268789

• Type: Neutral
• Formula: C₂₄H₄₀NO₃+
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1[N+](C)(C)C)C)C
• InChI: InChI=1/C24H40NO3/c1-15(26)28-21-13-16-7-8-17-18-9-10-22(27)23(18,2)12-11-19(17)24(16,3)14-20(21)25(4,5)6/h16-21H,7-14H2,1-6H3/q+1/t16-,17-,18-,19-,20-,21-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=794.711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.588 g/mol
• logS: -4.41697
• SlogP: 4.2146
• Reactive groups: 0

Topological Properties

• Globularity: 0.172195
• Sterimol/B1: 2.28548
• Sterimol/B2: 2.71472
• Sterimol/B3: 5.36557
• Sterimol/B4: 8.76752
• Sterimol/L: 14.7801

Surface and Volume Properties

• Accessible surface: 600.922
• Positive charged surface: 451.02
• Negative charged surface: 149.902
• Volume: 390.125
• Hydrophobic surface: 472.569
• Hydrophilic surface: 128.353

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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