PUBCHEM-ZINC04340376

MMsINC code: MMs03114975

• Type: Neutral
• Formula: C₂₉H₃₉NO₅
• SMILES: O1C23C(C(C)C(=C)C(O)C2\C=C\CC(CCCC(O)CCC1=O)C)C(NC3=O)Cc1ccccc1
• InChI: InChI=1/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19+,22+,23-,24-,26-,27+,29-/m0/s1

Potential Energy
Epot(MMFF94)=206.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.633 g/mol
• logS: -5.51194
• SlogP: 3.71607
• Reactive groups: 0

Topological Properties

• Globularity: 0.168501
• Sterimol/B1: 3.41157
• Sterimol/B2: 5.68717
• Sterimol/B3: 5.77536
• Sterimol/B4: 5.83059
• Sterimol/L: 17.3574

Surface and Volume Properties

• Accessible surface: 708.732
• Positive charged surface: 455.461
• Negative charged surface: 253.271
• Volume: 475.375
• Hydrophobic surface: 518.588
• Hydrophilic surface: 190.144

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0