CHEMSTAR-ZINC04014849

MMsINC code: MMs01086610

• Type: Neutral
• Formula: C₂₉H₄₅NO₄
• SMILES: OC1CC2=CCC3C4CC(=O)C(C(C(=O)CCC(CNC(=O)C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C29H45NO4/c1-17(16-30-19(3)31)6-9-25(33)18(2)27-26(34)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-24,27,32H,6,8-16H2,1-5H3,(H,30,31)/t17-,18-,21+,22+,23-,24+,27-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=156.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.682 g/mol
• logS: -5.09458
• SlogP: 4.8629
• Reactive groups: 1

Topological Properties

• Globularity: 0.0779664
• Sterimol/B1: 2.90245
• Sterimol/B2: 4.97597
• Sterimol/B3: 5.05797
• Sterimol/B4: 8.47077
• Sterimol/L: 19.4741

Surface and Volume Properties

• Accessible surface: 748.613
• Positive charged surface: 520.012
• Negative charged surface: 228.601
• Volume: 480.125
• Hydrophobic surface: 529.488
• Hydrophilic surface: 219.125

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0