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| SMILES: | O=C(NC1CCN(C(=O)CCC(=O)N2CC(NC(=O)c3n(ccc3)C)CC2C(=O)[O-])C1 C(=O)[O-])c1n(ccc1)C |
| InChI: | InChI=1/C26H32N6O8/c1-29-10-3-5-17(29)23(35)27-15-13-19(25(37)38)32(14-15)21(34)8-7-20(33)31-12-9-16(22(31)26(39)40)28-24(36)18-6-4-11-30(18)2/h3-6,10-11,15-16,19,22H,7-9,12-14H2,1-2H3,(H,27,35)(H,28,36)(H,37,38)(H,39,40)/p-2/t15-,16-,19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.2866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.56 g/mol | logS: -1.56258 | SlogP: -2.5392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0222949 | Sterimol/B1: 3.51618 | Sterimol/B2: 4.35174 | Sterimol/B3: 6.60936 | |||
| Sterimol/B4: 6.96141 | Sterimol/L: 24.6865 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 881.644 | Positive charged surface: 532.35 | Negative charged surface: 349.294 | Volume: 498.625 | |||
| Hydrophobic surface: 559.901 | Hydrophilic surface: 321.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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