NCID-ZINC05722278

MMsINC code: MMs02489189

• Type: Neutral
• Formula: C₂₂H₃₃N₅O₁₀
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)C)CO)C(=O)NC(C(=O)NC(C(O)C)C(O)=O)CO
• InChI: InChI=1/C22H33N5O10/c1-10(23)18(32)25-15(8-28)20(34)24-14(7-12-3-5-13(31)6-4-12)19(33)26-16(9-29)21(35)27-17(11(2)30)22(36)37/h3-6,10-11,14-17,28-31H,7-9,23H2,1-2H3,(H,24,34)(H,25,32)(H,26,33)(H,27,35)(H,36,37)/t10-,11-,14-,15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=155.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.531 g/mol
• logS: -1.48224
• SlogP: -4.32893
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461425
• Sterimol/B1: 2.4451
• Sterimol/B2: 4.81398
• Sterimol/B3: 6.08449
• Sterimol/B4: 7.20425
• Sterimol/L: 22.2789

Surface and Volume Properties

• Accessible surface: 804.532
• Positive charged surface: 553.602
• Negative charged surface: 250.93
• Volume: 468.75
• Hydrophobic surface: 355.504
• Hydrophilic surface: 449.028

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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