NCID-ZINC05759716

MMsINC code: MMs02495623

• Type: Neutral
• Formula: C₃₀H₄₄O₆
• SMILES: OC1CC2(C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(CCC2(C)C1C(O)(C(=O)\C=C\C(O)(C)C)C)C)C
• InChI: InChI=1/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21+,23+,27-,28+,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=239.079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.676 g/mol
• logS: -6.44747
• SlogP: 4.4404
• Reactive groups: 1

Topological Properties

• Globularity: 0.161265
• Sterimol/B1: 2.5666
• Sterimol/B2: 3.03126
• Sterimol/B3: 5.94875
• Sterimol/B4: 8.91697
• Sterimol/L: 16.7948

Surface and Volume Properties

• Accessible surface: 707.394
• Positive charged surface: 461.608
• Negative charged surface: 245.786
• Volume: 491.5
• Hydrophobic surface: 405.969
• Hydrophilic surface: 301.425

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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