PUBCHEM-ZINC03872864

MMsINC code: MMs03081542

• Type: Tautomer
• Formula: C₃₅H₅₂O₄
• SMILES: OC=1C2(CC(CC=C(C)C)C(CCC=C(C)C)(C)C(C(=O)C(C)C)(C2=O)C(=O)C=1CC=C(C)C)CC=C(C)C
• InChI: InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

Potential Energy
Epot(MMFF94)=228.135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.797 g/mol
• logS: -9.73336
• SlogP: 8.9897
• Reactive groups: 1

Topological Properties

• Globularity: 0.295365
• Sterimol/B1: 2.4928
• Sterimol/B2: 3.53571
• Sterimol/B3: 8.29974
• Sterimol/B4: 11.8379
• Sterimol/L: 17.5474

Surface and Volume Properties

• Accessible surface: 836.901
• Positive charged surface: 570.44
• Negative charged surface: 266.461
• Volume: 575
• Hydrophobic surface: 723.909
• Hydrophilic surface: 112.992

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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