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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)[O-])C)C)Cc3c cccc3)c2)C(=CC1=O)C |
| InChI: | InChI=1/C29H32N4O8/c1-16-13-26(37)41-23-15-20(9-10-21(16)23)32-29(40)22(14-19-7-5-4-6-8-19)33-28(39)18(3)31-27(38)17(2)30-24(34)11-12-25(35)36/h4-10,13,15,17-18,22H,11-12,14H2,1-3H3,(H,30,34)(H,31,38)(H,32,40)(H,33,39)(H,35,36)/p-1/t17-,18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.0444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.587 g/mol | logS: -6.32512 | SlogP: 0.21437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.025188 | Sterimol/B1: 3.05667 | Sterimol/B2: 4.58402 | Sterimol/B3: 5.52936 | |||
| Sterimol/B4: 7.30822 | Sterimol/L: 27.2738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 882.97 | Positive charged surface: 506.9 | Negative charged surface: 376.07 | Volume: 525.125 | |||
| Hydrophobic surface: 557.752 | Hydrophilic surface: 325.218 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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