FDA-ZINC03830369

MMsINC code: MMs01726163

• Type: Neutral
• Formula: C₄₀H₅₂O₂
• SMILES: O=C1CCC(C)(C)C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C/C=C(/C=C\C2=C(C)C(=O)CCC2(C)C)\C)/C)\C)\C)=C1C
• InChI: InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15-,30-16+,31-19-,32-20+

Potential Energy
Epot(MMFF94)=236.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.854 g/mol
• logS: -15.7507
• SlogP: 10.9638
• Reactive groups: 1

Topological Properties

• Globularity: 0.0324593
• Sterimol/B1: 3.35182
• Sterimol/B2: 5.21309
• Sterimol/B3: 6.0856
• Sterimol/B4: 7.77121
• Sterimol/L: 24.8848

Surface and Volume Properties

• Accessible surface: 976.824
• Positive charged surface: 601.072
• Negative charged surface: 375.752
• Volume: 623.625
• Hydrophobic surface: 838.784
• Hydrophilic surface: 138.04

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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