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| SMILES: | OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C[NH3+])Cc1ccccc1)C)C)C(=O )NC(C(=O)N)C |
| InChI: | InChI=1/C23H35N7O7/c1-12(19(25)33)26-23(37)17(11-31)30-21(35)14(3)27-20(34)13(2)28-22(36)16(29-18(32)10-24)9-15-7-5-4-6-8-15/h4-8,12-14,16-17,31H,9-11,24H2,1-3H3,(H2,25,33)(H,26,37)(H,27,34)(H,28,36)(H,29,32)(H,30,35)/p+1/t12-,13+,14+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.0225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.583 g/mol | logS: -3.00738 | SlogP: -4.56773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412287 | Sterimol/B1: 2.959 | Sterimol/B2: 4.59258 | Sterimol/B3: 6.15742 | |||
| Sterimol/B4: 7.32821 | Sterimol/L: 24.4266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 886.422 | Positive charged surface: 597.262 | Negative charged surface: 289.16 | Volume: 493.25 | |||
| Hydrophobic surface: 467.72 | Hydrophilic surface: 418.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
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