NCID-ZINC05412331

MMsINC code: MMs02460578

• Type: Neutral
• Formula: C₃₇H₄₃NO₃
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC5C(C(=O)C)(C(N=C5c5ccccc5)c5ccccc5)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C37H43NO3/c1-23(39)37-32(33(25-11-7-5-8-12-25)38-34(37)26-13-9-6-10-14-26)22-31-29-16-15-27-21-28(41-24(2)40)17-19-35(27,3)30(29)18-20-36(31,37)4/h5-15,28-32,34H,16-22H2,1-4H3/t28-,29-,30+,31-,32-,34+,35-,36-,37+/m0/s1

Potential Energy
Epot(MMFF94)=270.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.755 g/mol
• logS: -9.01291
• SlogP: 8.0221
• Reactive groups: 0

Topological Properties

• Globularity: 0.130603
• Sterimol/B1: 2.32176
• Sterimol/B2: 6.04052
• Sterimol/B3: 8.25103
• Sterimol/B4: 8.40005
• Sterimol/L: 19.4563

Surface and Volume Properties

• Accessible surface: 813.335
• Positive charged surface: 500.392
• Negative charged surface: 312.944
• Volume: 547.875
• Hydrophobic surface: 716.147
• Hydrophilic surface: 97.188

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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