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| SMILES: | O=C1NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C (=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C31H44N6O7/c1-6-17(4)26-31(44)36-23(13-16(2)3)29(42)35-24(14-19-15-32-21-10-8-7-9-20(19)21)30(43)34-22(11-12-25(38)39)28(41)33-18(5)27(40)37-26/h7-10,15-18,22-24,26,32H,6,11-14H2,1-5H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,40)(H,38,39)/p-1/t17-,18+,22+,23+,24+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.0347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 611.72 g/mol | logS: -6.19408 | SlogP: -0.20983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239559 | Sterimol/B1: 3.04343 | Sterimol/B2: 7.08296 | Sterimol/B3: 7.59846 | |||
| Sterimol/B4: 9.08901 | Sterimol/L: 19.3613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 898.124 | Positive charged surface: 554.353 | Negative charged surface: 339.689 | Volume: 586.125 | |||
| Hydrophobic surface: 568.037 | Hydrophilic surface: 330.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| 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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