NCID-ZINC05663702

MMsINC code: MMs02484537

• Type: Neutral
• Formula: C₃₀H₄₆O₆
• SMILES: OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(O)=O)(C)C)C2(CC1O)C)C)(C(O)=O)C
• InChI: InChI=1/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21+,22-,26+,27-,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=240.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.692 g/mol
• logS: -7.25277
• SlogP: 5.2691
• Reactive groups: 0

Topological Properties

• Globularity: 0.134495
• Sterimol/B1: 2.78611
• Sterimol/B2: 3.86047
• Sterimol/B3: 5.50728
• Sterimol/B4: 6.96116
• Sterimol/L: 16.3327

Surface and Volume Properties

• Accessible surface: 662.627
• Positive charged surface: 460.261
• Negative charged surface: 202.366
• Volume: 481.875
• Hydrophobic surface: 373.078
• Hydrophilic surface: 289.549

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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