ACROSORGANICS-ZINC04261909

MMsINC code: MMs00017004

• Type: Neutral
• Formula: C₂₉H₃₅NO₅
• SMILES: O1C23C(C(C)C(=C)C(O)C2\C=C\CC(CCCC(=O)\C=C/C1=O)C)C(NC3=O)Cc1ccccc1
• InChI: InChI=1/C29H35NO5/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/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15-/t18-,19+,23+,24+,26-,27-,29+/m1/s1

Potential Energy
Epot(MMFF94)=229.303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.601 g/mol
• logS: -6.14811
• SlogP: 3.70027
• Reactive groups: 1

Topological Properties

• Globularity: 0.107924
• Sterimol/B1: 2.24659
• Sterimol/B2: 5.64785
• Sterimol/B3: 6.2879
• Sterimol/B4: 7.2723
• Sterimol/L: 16.1542

Surface and Volume Properties

• Accessible surface: 673.525
• Positive charged surface: 410.661
• Negative charged surface: 262.865
• Volume: 464.875
• Hydrophobic surface: 489.588
• Hydrophilic surface: 183.937

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