NCID-ZINC04963147

MMsINC code: MMs02419790

• Type: Neutral
• Formula: C₃₅H₅₀O₃
• SMILES: O(C(=O)c1ccccc1)C1CC2CC=C3C(CCC4(C)C3(C)C(=O)CC4C(CCCC(C)C)C)C2(CC1)C
• InChI: InChI=1/C35H50O3/c1-23(2)11-10-12-24(3)30-22-31(36)35(6)29-16-15-26-21-27(38-32(37)25-13-8-7-9-14-25)17-19-33(26,4)28(29)18-20-34(30,35)5/h7-9,13-14,16,23-24,26-28,30H,10-12,15,17-22H2,1-6H3/t24-,26-,27-,28+,30+,33-,34+,35+/m0/s1

Potential Energy
Epot(MMFF94)=206.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.782 g/mol
• logS: -10.8464
• SlogP: 8.8225
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544728
• Sterimol/B1: 2.07892
• Sterimol/B2: 3.42853
• Sterimol/B3: 4.71787
• Sterimol/B4: 10.8013
• Sterimol/L: 23.1044

Surface and Volume Properties

• Accessible surface: 847.096
• Positive charged surface: 563.18
• Negative charged surface: 283.916
• Volume: 546.75
• Hydrophobic surface: 678.712
• Hydrophilic surface: 168.384

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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