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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])C1[NH+](CCC1)CC(NC(=O)C(NC(=O)C([NH3 +])CC(C)C)CC(=O)N)Cc1ccccc1 |
| InChI: | InChI=1/C30H48N6O6/c1-5-19(4)26(30(41)42)35-29(40)24-12-9-13-36(24)17-21(15-20-10-7-6-8-11-20)33-28(39)23(16-25(32)37)34-27(38)22(31)14-18(2)3/h6-8,10-11,18-19,21-24,26H,5,9,12-17,31H2,1-4H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t19-,21+,22+,23+,24-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.758 g/mol | logS: -5.25263 | SlogP: -2.94123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137608 | Sterimol/B1: 2.7355 | Sterimol/B2: 4.20045 | Sterimol/B3: 6.07768 | |||
| Sterimol/B4: 10.4311 | Sterimol/L: 18.9659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 884.53 | Positive charged surface: 629.383 | Negative charged surface: 255.147 | Volume: 590.875 | |||
| Hydrophobic surface: 567.771 | Hydrophilic surface: 316.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| 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 | ||||
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