NCID-ZINC05722282

MMsINC code: MMs02489194

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₁₁
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CO)CO)C(=O)NC(C(=O)NC(C(O)=O)CO)CO
• InChI: InChI=1/C21H31N5O11/c22-12(6-27)17(32)24-14(7-28)19(34)23-13(5-10-1-3-11(31)4-2-10)18(33)25-15(8-29)20(35)26-16(9-30)21(36)37/h1-4,12-16,27-31H,5-9,22H2,(H,23,34)(H,24,32)(H,25,33)(H,26,35)(H,36,37)/t12-,13+,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=162.227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.503 g/mol
• logS: -0.62528
• SlogP: -5.74503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872429
• Sterimol/B1: 3.84197
• Sterimol/B2: 3.96798
• Sterimol/B3: 5.58301
• Sterimol/B4: 7.19432
• Sterimol/L: 21.2896

Surface and Volume Properties

• Accessible surface: 811.909
• Positive charged surface: 572.95
• Negative charged surface: 238.958
• Volume: 454.875
• Hydrophobic surface: 339.602
• Hydrophilic surface: 472.307

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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