NCID-ZINC05849969

MMsINC code: MMs02507617

• Type: Neutral
• Formula: C₃₀H₄₈O₇S
• SMILES: S(OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(C(O)=O)C(O)CC23C)(C)C)C)C1(C)C)C)(O)(=O)=O
• InChI: InChI=1/C30H48O7S/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,20+,21-,22-,23-,27-,28+,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=231.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.773 g/mol
• logS: -8.06819
• SlogP: 5.4658
• Reactive groups: 0

Topological Properties

• Globularity: 0.140691
• Sterimol/B1: 2.31576
• Sterimol/B2: 4.15114
• Sterimol/B3: 4.93893
• Sterimol/B4: 8.40408
• Sterimol/L: 17.9988

Surface and Volume Properties

• Accessible surface: 704.671
• Positive charged surface: 450.82
• Negative charged surface: 253.85
• Volume: 512.875
• Hydrophobic surface: 391.656
• Hydrophilic surface: 313.015

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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