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| SMILES: | ClCCC(=O)N(CC1NC2=C(N=C(NC2=O)N)NC1)c1ccc(cc1)C(=O)NC(CCC(=O )[O-])C(=O)[O-] |
| InChI: | InChI=1/C22H26ClN7O7/c23-8-7-15(31)30(10-12-9-25-18-17(26-12)20(35)29-22(24)28-18)13-3-1-11(2-4-13)19(34)27-14(21(36)37)5-6-16(32)33/h1-4,12,14,26H,5-10H2,(H,27,34)(H,32,33)(H,36,37)(H4,24,25,28,29,35)/p-2/t12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.3654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.929 g/mol | logS: -3.99688 | SlogP: -3.7981 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.121107 | Sterimol/B1: 2.30864 | Sterimol/B2: 6.3742 | Sterimol/B3: 6.86148 | |||
| Sterimol/B4: 7.10804 | Sterimol/L: 15.3667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.664 | Positive charged surface: 401.86 | Negative charged surface: 306.804 | Volume: 450.5 | |||
| Hydrophobic surface: 279.696 | Hydrophilic surface: 428.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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