NCID-ZINC05372340

MMsINC code: MMs02456384

• Type: Neutral
• Formula: C₂₉H₄₉N₇O₆
• SMILES: OC1C(Nc2ncnc3[nH]cnc23)C(O)C(O)C(NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)C1O
• InChI: InChI=1/C29H49N7O6/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19(37)30-15-20(38)35-21-24(39)26(41)22(27(42)25(21)40)36-29-23-28(32-16-31-23)33-17-34-29/h16-18,21-22,24-27,39-42H,3-15H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)/t21-,22-,24-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=118.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.754 g/mol
• logS: -8.17047
• SlogP: 1.5288
• Reactive groups: 0

Topological Properties

• Globularity: 0.010031
• Sterimol/B1: 4.18721
• Sterimol/B2: 4.34339
• Sterimol/B3: 4.42329
• Sterimol/B4: 5.47476
• Sterimol/L: 35.9648

Surface and Volume Properties

• Accessible surface: 1053.06
• Positive charged surface: 857.535
• Negative charged surface: 195.526
• Volume: 582.125
• Hydrophobic surface: 663.9
• Hydrophilic surface: 389.16

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0