FDA-ZINC03830342

MMsINC code: MMs01726128

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=641.488 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: 0.261857
• Sterimol/B1: 2.85813
• Sterimol/B2: 2.90648
• Sterimol/B3: 6.29333
• Sterimol/B4: 10.4168
• Sterimol/L: 13.6993

Surface and Volume Properties

• Accessible surface: 660.505
• Positive charged surface: 489.22
• Negative charged surface: 171.285
• Volume: 453
• Hydrophobic surface: 496.657
• Hydrophilic surface: 163.848

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