MICROSOURCE-ZINC03978152

MMsINC code: MMs02188786

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: O1C(C)(C)C(O)C(O)C1C(C)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(=O)CC1)C)C
• InChI: InChI=1/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19-,21+,23+,24-,25+,28-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=241.763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -7.22016
• SlogP: 5.696
• Reactive groups: 0

Topological Properties

• Globularity: 0.11892
• Sterimol/B1: 2.15412
• Sterimol/B2: 4.04896
• Sterimol/B3: 5.32091
• Sterimol/B4: 6.92808
• Sterimol/L: 18.0333

Surface and Volume Properties

• Accessible surface: 696.234
• Positive charged surface: 493.048
• Negative charged surface: 203.187
• Volume: 484.875
• Hydrophobic surface: 470.63
• Hydrophilic surface: 225.604

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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