NCID-ZINC05081079

MMsINC code: MMs02437516

• Type: Neutral
• Formula: C₃₂H₄₈O₄
• SMILES: O1C2C(C3(CCC4C(=CCC5C(C)(C)C(OC(=O)C)CCC45C)C3(C2)C)C)C(CCC=C(C)C)C1=O
• InChI: InChI=1/C32H48O4/c1-19(2)10-9-11-21-27-24(36-28(21)34)18-32(8)23-12-13-25-29(4,5)26(35-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,21-22,24-27H,9,11,13-18H2,1-8H3/t21-,22+,24+,25-,26-,27+,30+,31+,32-/m0/s1

Potential Energy
Epot(MMFF94)=230.648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.732 g/mol
• logS: -8.03867
• SlogP: 7.4212
• Reactive groups: 0

Topological Properties

• Globularity: 0.102854
• Sterimol/B1: 3.65177
• Sterimol/B2: 4.09036
• Sterimol/B3: 4.98273
• Sterimol/B4: 8.14692
• Sterimol/L: 19.2701

Surface and Volume Properties

• Accessible surface: 763.653
• Positive charged surface: 512.992
• Negative charged surface: 250.661
• Volume: 509.25
• Hydrophobic surface: 587.776
• Hydrophilic surface: 175.877

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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