NCID-ZINC05538837

MMsINC code: MMs02471007

• Type: Neutral
• Formula: C₃₀H₄₆O₆
• SMILES: O1C(C)(C)C2(OC3(OCC(CC3)CCC3CCC(=C)C(C\C=C\4/CCOC/4=O)C3(C)C)C1(CC2)C)O
• InChI: InChI=1/C30H46O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,21,23-24,32H,1,7-8,10-19H2,2-6H3/b22-9+/t21-,23+,24+,28-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=191.639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.692 g/mol
• logS: -7.79017
• SlogP: 5.828
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616181
• Sterimol/B1: 4.01943
• Sterimol/B2: 4.57416
• Sterimol/B3: 4.93192
• Sterimol/B4: 6.51951
• Sterimol/L: 21.6108

Surface and Volume Properties

• Accessible surface: 792.32
• Positive charged surface: 561.25
• Negative charged surface: 231.07
• Volume: 504.25
• Hydrophobic surface: 565.41
• Hydrophilic surface: 226.91

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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