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| SMILES: | O=C(NC1CCN(C(=O)CC(CC(=O)N2CC(NC(=O)c3n(ccc3)C)CC2C(=O)[O-]) (C)C)C1C(=O)[O-])C1CC1 |
| InChI: | InChI=1/C27H37N5O8/c1-27(2,12-20(33)31-10-8-17(22(31)26(39)40)29-23(35)15-6-7-15)13-21(34)32-14-16(11-19(32)25(37)38)28-24(36)18-5-4-9-30(18)3/h4-5,9,15-17,19,22H,6-8,10-14H2,1-3H3,(H,28,36)(H,29,35)(H,37,38)(H,39,40)/p-2/t16-,17-,19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.1419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.604 g/mol | logS: -2.8456 | SlogP: -2.1145 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575589 | Sterimol/B1: 3.33297 | Sterimol/B2: 3.64496 | Sterimol/B3: 6.00848 | |||
| Sterimol/B4: 10.8676 | Sterimol/L: 21.4528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 896.356 | Positive charged surface: 547.384 | Negative charged surface: 348.972 | Volume: 516 | |||
| Hydrophobic surface: 545.563 | Hydrophilic surface: 350.793 | |||||
| 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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