CHEMSTAR-ZINC04014865

MMsINC code: MMs01086624

• Type: Neutral
• Formula: C₂₉H₄₃NO₄
• SMILES: OC1CC2=CCC3C4CC(=O)/C(=C(/C(=O)CCC(CNC(=O)C)C)\C)/C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C29H43NO4/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/h7,17,21-24,32H,6,8-16H2,1-5H3,(H,30,31)/b27-18+/t17-,21+,22+,23-,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=178.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.666 g/mol
• logS: -5.46692
• SlogP: 4.9271
• Reactive groups: 1

Topological Properties

• Globularity: 0.13142
• Sterimol/B1: 2.39213
• Sterimol/B2: 5.9058
• Sterimol/B3: 6.2969
• Sterimol/B4: 6.98049
• Sterimol/L: 17.5061

Surface and Volume Properties

• Accessible surface: 741.878
• Positive charged surface: 509.865
• Negative charged surface: 232.012
• Volume: 477.5
• Hydrophobic surface: 543.95
• Hydrophilic surface: 197.928

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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