PUBCHEM-ZINC03872863

MMsINC code: MMs03081538

• Type: Neutral
• Formula: C₃₅H₅₂O₄
• SMILES: O=C1C2(C(=O)C(C)C)C(CCC=C(C)C)(C)C(CC1(CC=C(C)C)C(=O)C(CC=C(C)C)C2=O)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/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28+,33+,34-,35+/m0/s1

Potential Energy
Epot(MMFF94)=331.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.797 g/mol
• logS: -9.6317
• SlogP: 8.3629
• Reactive groups: 0

Topological Properties

• Globularity: 0.356462
• Sterimol/B1: 2.48657
• Sterimol/B2: 2.90151
• Sterimol/B3: 8.77448
• Sterimol/B4: 10.8158
• Sterimol/L: 18.5115

Surface and Volume Properties

• Accessible surface: 839.013
• Positive charged surface: 539.918
• Negative charged surface: 299.096
• Volume: 572.375
• Hydrophobic surface: 719.541
• Hydrophilic surface: 119.472

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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