FDA-ZINC03830345

MMsINC code: MMs01726134

• Type: Neutral
• Formula: C₂₉H₄₁NO₄
• SMILES: O1C2C34C5(CC(C(O)(C(C)(C)C)C)C2(OC)CC5)C(N(CC3)CC2CC2)Cc2c4c1c(O)cc2
• InChI: InChI=1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24+,26+,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=377.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.65 g/mol
• logS: -4.19742
• SlogP: 4.41377
• Reactive groups: 0

Topological Properties

• Globularity: 0.20746
• Sterimol/B1: 3.85905
• Sterimol/B2: 4.13961
• Sterimol/B3: 4.63355
• Sterimol/B4: 9.76111
• Sterimol/L: 13.6042

Surface and Volume Properties

• Accessible surface: 672.494
• Positive charged surface: 480.732
• Negative charged surface: 191.762
• Volume: 455.375
• Hydrophobic surface: 486.396
• Hydrophilic surface: 186.098

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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