NCID-ZINC05080366

MMsINC code: MMs02437041

• Type: Neutral
• Formula: C₃₃H₄₈O
• SMILES: O=C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(CC(CC2)c2ccccc2)=C1)C)C
• InChI: InChI=1/C33H48O/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-33(27,28)5)32(4)18-16-25(20-26(32)21-30(31)34)24-12-7-6-8-13-24/h6-8,12-13,21-23,25,27-29,31H,9-11,14-20H2,1-5H3/t23-,25-,27+,28-,29+,31+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=185.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.746 g/mol
• logS: -12.373
• SlogP: 8.9906
• Reactive groups: 1

Topological Properties

• Globularity: 0.0518068
• Sterimol/B1: 2.20946
• Sterimol/B2: 2.97373
• Sterimol/B3: 4.21086
• Sterimol/B4: 9.47908
• Sterimol/L: 21.7115

Surface and Volume Properties

• Accessible surface: 767.86
• Positive charged surface: 533.723
• Negative charged surface: 234.137
• Volume: 503.625
• Hydrophobic surface: 654.735
• Hydrophilic surface: 113.125

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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: 1
• Oprea's lead like rule: 0