NCID-ZINC04994531

MMsINC code: MMs02425690

• Type: Neutral
• Formula: C₃₀H₄₂O₇
• SMILES: OC1CC2(C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(O)(C(=O)\C=C\C(O)(C)C)C)C
• InChI: InChI=1/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19+,20-,23+,27-,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=597.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.659 g/mol
• logS: -4.3701
• SlogP: 3.6194
• Reactive groups: 1

Topological Properties

• Globularity: 0.340295
• Sterimol/B1: 2.34233
• Sterimol/B2: 3.7009
• Sterimol/B3: 7.58658
• Sterimol/B4: 8.42671
• Sterimol/L: 14.3109

Surface and Volume Properties

• Accessible surface: 654.069
• Positive charged surface: 437.634
• Negative charged surface: 216.435
• Volume: 478.375
• Hydrophobic surface: 389.494
• Hydrophilic surface: 264.575

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1