NCID-ZINC05722275

MMsINC code: MMs02489186

• 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)=155.421 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: 0.0455405
• Sterimol/B1: 2.81484
• Sterimol/B2: 5.16834
• Sterimol/B3: 5.22939
• Sterimol/B4: 6.59117
• Sterimol/L: 21.9876

Surface and Volume Properties

• Accessible surface: 801.568
• Positive charged surface: 554.142
• Negative charged surface: 247.426
• Volume: 468.625
• Hydrophobic surface: 354.082
• Hydrophilic surface: 447.486

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