IBS-ZINC02126654

MMsINC code: MMs01791641

• Type: Neutral
• Formula: C₂₇H₃₆O₄
• SMILES: O=C1C2C3CC4C(C2C(=O)C=C1)(C=C3C(C)C)CCC1C(CCCC14C)(C(OC)=O)C
• InChI: InChI=1/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=161.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.581 g/mol
• logS: -6.7858
• SlogP: 4.9248
• Reactive groups: 1

Topological Properties

• Globularity: 0.185041
• Sterimol/B1: 3.16091
• Sterimol/B2: 4.09178
• Sterimol/B3: 5.9811
• Sterimol/B4: 7.49906
• Sterimol/L: 16.3957

Surface and Volume Properties

• Accessible surface: 607.932
• Positive charged surface: 431.798
• Negative charged surface: 176.134
• Volume: 420
• Hydrophobic surface: 482.044
• Hydrophilic surface: 125.888

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 0