NCID-ZINC04429311

MMsINC code: MMs02387339

• Type: Neutral
• Formula: C₃₅H₅₂O₅
• SMILES: O(C(=O)\C(=C\C)\C)C1CC(CC2C3=CCC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CCC12C(O)=O)C)(C)C
• InChI: InChI=1/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10+/t23-,24+,25+,27+,32+,33-,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=259.26 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.796 g/mol
• logS: -8.93902
• SlogP: 7.9297
• Reactive groups: 0

Topological Properties

• Globularity: 0.216149
• Sterimol/B1: 2.2497
• Sterimol/B2: 3.79305
• Sterimol/B3: 6.17764
• Sterimol/B4: 11.1965
• Sterimol/L: 16.7796

Surface and Volume Properties

• Accessible surface: 760.617
• Positive charged surface: 492.939
• Negative charged surface: 267.678
• Volume: 557.625
• Hydrophobic surface: 532.737
• Hydrophilic surface: 227.88

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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