NCID-ZINC05849424

MMsINC code: MMs02507466

• Type: Neutral
• Formula: C₃₁H₄₂O₄
• SMILES: O=C1CCC2(C(CCC\3(C2CC(=O)/C/3=C(/C=C/C=C(/C=C(/C=C(/C(O)=O)\C)\C)\C)\C)C)C1(C)C)C
• InChI: InChI=1/C31H42O4/c1-19(16-20(2)17-22(4)28(34)35)10-9-11-21(3)27-23(32)18-25-30(7)15-13-26(33)29(5,6)24(30)12-14-31(25,27)8/h9-11,16-17,24-25H,12-15,18H2,1-8H3,(H,34,35)/b11-9+,19-10+,20-16+,22-17+,27-21+/t24-,25+,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=200.583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.673 g/mol
• logS: -8.73401
• SlogP: 7.1833
• Reactive groups: 1

Topological Properties

• Globularity: 0.0610594
• Sterimol/B1: 2.71469
• Sterimol/B2: 4.21633
• Sterimol/B3: 4.51405
• Sterimol/B4: 6.98247
• Sterimol/L: 22.0443

Surface and Volume Properties

• Accessible surface: 763.01
• Positive charged surface: 457.344
• Negative charged surface: 305.666
• Volume: 493.25
• Hydrophobic surface: 545.27
• Hydrophilic surface: 217.74

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0