NCID-ZINC05891286

MMsINC code: MMs02510697

• Type: Neutral
• Formula: C₃₂H₄₈O₆
• SMILES: OC1C2(CCC1C(\C=C\C=C(/CCC=C(C)C)\COC(=O)C)=C)C(CCCO)/C(/CCC2(O)C)=C(/C=O)\C
• InChI: InChI=1/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29+,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=206.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.73 g/mol
• logS: -5.27149
• SlogP: 5.5409
• Reactive groups: 1

Topological Properties

• Globularity: 0.107997
• Sterimol/B1: 3.0009
• Sterimol/B2: 3.13472
• Sterimol/B3: 6.63942
• Sterimol/B4: 10.9473
• Sterimol/L: 17.884

Surface and Volume Properties

• Accessible surface: 899.969
• Positive charged surface: 596.412
• Negative charged surface: 303.557
• Volume: 549.5
• Hydrophobic surface: 646.585
• Hydrophilic surface: 253.384

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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