IBS-ZINC03881984

MMsINC code: MMs01871544

• Type: Neutral
• Formula: C₃₀H₄₈O₃
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(O)=O)(C)C)C)C1(C)C)C
• InChI: InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,27-,28+,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=223.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.711 g/mol
• logS: -8.62175
• SlogP: 7.2336
• Reactive groups: 0

Topological Properties

• Globularity: 0.212437
• Sterimol/B1: 2.05771
• Sterimol/B2: 3.59182
• Sterimol/B3: 5.02814
• Sterimol/B4: 9.09188
• Sterimol/L: 14.2839

Surface and Volume Properties

• Accessible surface: 628.148
• Positive charged surface: 458.815
• Negative charged surface: 169.333
• Volume: 471
• Hydrophobic surface: 441.715
• Hydrophilic surface: 186.433

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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