ACROSORGANICS-ZINC04261941

MMsINC code: MMs00017039

• 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)=165.235 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: 0.0927782
• Sterimol/B1: 3.27003
• Sterimol/B2: 4.75555
• Sterimol/B3: 5.88028
• Sterimol/B4: 7.79098
• Sterimol/L: 16.3834

Surface and Volume Properties

• Accessible surface: 718.608
• Positive charged surface: 462.535
• Negative charged surface: 256.073
• Volume: 479.75
• Hydrophobic surface: 516.065
• Hydrophilic surface: 202.543

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