PUBCHEM-ZINC05294866

MMsINC code: MMs03234332

• Type: Neutral
• Formula: C₂₉H₄₆O₂
• SMILES: O=C1CC2CC=C3C4CCC(C(CCC(C(C)C)C)C)C4(CCC3C2(CC1C=O)C)C
• InChI: InChI=1/C29H46O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-22-15-27(31)21(17-30)16-29(22,6)26(23)13-14-28(24,25)5/h10,17-22,24-26H,7-9,11-16H2,1-6H3/t19-,20-,21+,22+,24+,25+,26-,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=198.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.685 g/mol
• logS: -10.34
• SlogP: 7.2679
• Reactive groups: 1

Topological Properties

• Globularity: 0.0788296
• Sterimol/B1: 2.90742
• Sterimol/B2: 4.43857
• Sterimol/B3: 4.64757
• Sterimol/B4: 7.41622
• Sterimol/L: 19.2316

Surface and Volume Properties

• Accessible surface: 703.915
• Positive charged surface: 487.825
• Negative charged surface: 216.09
• Volume: 457
• Hydrophobic surface: 500.105
• Hydrophilic surface: 203.81

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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