PUBCHEM-ZINC01280205

MMsINC code: MMs02792810

• Type: Neutral
• Formula: C₃₄H₄₈NO₅+
• SMILES: O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C1=CCC3C4C(CCC13C)C1(C(CC(O)CC1)CC4)C)c2OC
• InChI: InChI=1/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h9,16,21-25,27,36H,6-8,10-15,17-19H2,1-5H3/q+1/t21-,22+,23-,24+,25-,27+,33-,34-/m1/s1

Potential Energy
Epot(MMFF94)=267.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.76 g/mol
• logS: -7.72073
• SlogP: 6.09207
• Reactive groups: 1

Topological Properties

• Globularity: 0.130006
• Sterimol/B1: 3.59674
• Sterimol/B2: 4.99492
• Sterimol/B3: 6.29433
• Sterimol/B4: 7.31164
• Sterimol/L: 18.6519

Surface and Volume Properties

• Accessible surface: 772.043
• Positive charged surface: 612.428
• Negative charged surface: 159.615
• Volume: 539.375
• Hydrophobic surface: 595.128
• Hydrophilic surface: 176.915

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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