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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N1 CCCC1C(=O)[O-] |
| InChI: | InChI=1/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/p-1/t20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.639 g/mol | logS: -5.0066 | SlogP: -0.4418 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530644 | Sterimol/B1: 2.04689 | Sterimol/B2: 6.32131 | Sterimol/B3: 7.19907 | |||
| Sterimol/B4: 9.25329 | Sterimol/L: 23.0804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 962.572 | Positive charged surface: 628.983 | Negative charged surface: 333.589 | Volume: 539.5 | |||
| Hydrophobic surface: 670.23 | Hydrophilic surface: 292.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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