FDA-ZINC03831603

MMsINC code: MMs01727483

• Type: Neutral
• Formula: C₃₄H₅₇N₂O₄+
• SMILES: O(C(=O)C)C1C2(C(CC1[N+]1(CCCCC1)C)C1C(CC2)C2(CC(N3CCCCC3)C(OC(=O)C)CC2CC1)C)C
• InChI: InChI=1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34+/m0/s1

Potential Energy
Epot(MMFF94)=269.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.84 g/mol
• logS: -6.34527
• SlogP: 5.9659
• Reactive groups: 0

Topological Properties

• Globularity: 0.186088
• Sterimol/B1: 2.0444
• Sterimol/B2: 3.34532
• Sterimol/B3: 7.61065
• Sterimol/B4: 8.93265
• Sterimol/L: 18.2577

Surface and Volume Properties

• Accessible surface: 803.869
• Positive charged surface: 612.192
• Negative charged surface: 191.677
• Volume: 568.5
• Hydrophobic surface: 706.355
• Hydrophilic surface: 97.514

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0