IBS-ZINC02134284

MMsINC code: MMs01793616

• Type: Neutral
• Formula: C₂₉H₃₉N₃O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(NOCC(=O)NCc5ncccc5)=CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C29H39N3O6/c1-27-10-8-19(32-38-17-25(36)31-15-20-5-3-4-12-30-20)13-18(27)6-7-21-22-9-11-29(37,24(35)16-33)28(22,2)14-23(34)26(21)27/h3-5,8,12-13,21-23,26,32-34,37H,6-7,9-11,14-17H2,1-2H3,(H,31,36)/t21-,22+,23-,26+,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=203.754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.646 g/mol
• logS: -3.6482
• SlogP: 2.2053
• Reactive groups: 1

Topological Properties

• Globularity: 0.0520697
• Sterimol/B1: 2.27475
• Sterimol/B2: 3.18027
• Sterimol/B3: 6.48814
• Sterimol/B4: 6.73142
• Sterimol/L: 25.6999

Surface and Volume Properties

• Accessible surface: 817.425
• Positive charged surface: 585.746
• Negative charged surface: 231.679
• Volume: 499.875
• Hydrophobic surface: 566.081
• Hydrophilic surface: 251.344

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