IBS-ZINC02107528

MMsINC code: MMs01786759

• Type: Neutral
• Formula: C₂₉H₃₉N₃O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(NOCC(=O)NCc5ccncc5)=CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C29H39N3O6/c1-27-9-5-20(32-38-17-25(36)31-15-18-7-11-30-12-8-18)13-19(27)3-4-21-22-6-10-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h5,7-8,11-13,21-23,26,32-34,37H,3-4,6,9-10,14-17H2,1-2H3,(H,31,36)/t21-,22+,23+,26-,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=202.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.646 g/mol
• logS: -3.49528
• SlogP: 2.2053
• Reactive groups: 1

Topological Properties

• Globularity: 0.0537499
• Sterimol/B1: 2.44062
• Sterimol/B2: 2.45057
• Sterimol/B3: 6.05136
• Sterimol/B4: 8.23534
• Sterimol/L: 23.6722

Surface and Volume Properties

• Accessible surface: 819.446
• Positive charged surface: 608.249
• Negative charged surface: 211.197
• Volume: 498.125
• Hydrophobic surface: 567.707
• Hydrophilic surface: 251.739

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0