NCID-ZINC01584600

MMsINC code: MMs02241210

• Type: Neutral
• Formula: C₃₁H₅₂O₃
• SMILES: OC1(CC\C(=C(/C=O)\C)\C(CCCO)C1(CC\C=C(/CCC1C(C)(C)C(CC=C1C)C)\C)C)C
• InChI: InChI=1/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24-/t25-,27+,28-,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=29364.9 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.754 g/mol
• logS: -7.14554
• SlogP: 7.5768
• Reactive groups: 1

Topological Properties

• Globularity: 0.114971
• Sterimol/B1: 4.36457
• Sterimol/B2: 5.21887
• Sterimol/B3: 5.94104
• Sterimol/B4: 6.21129
• Sterimol/L: 19.3983

Surface and Volume Properties

• Accessible surface: 786.853
• Positive charged surface: 554.607
• Negative charged surface: 232.245
• Volume: 514.875
• Hydrophobic surface: 567.524
• Hydrophilic surface: 219.329

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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