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| SMILES: | O=C(NC(C(=O)NC(CCC(=O)N)C(=O)[O-])C)C1C2CC3CC1CC(C2)C3 |
| InChI: | InChI=1/C19H29N3O5/c1-9(17(24)22-14(19(26)27)2-3-15(20)23)21-18(25)16-12-5-10-4-11(7-12)8-13(16)6-10/h9-14,16H,2-8H2,1H3,(H2,20,23)(H,21,25)(H,22,24)(H,26,27)/p-1/t9-,10-,11+,12-,13+,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.97 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.449 g/mol | logS: -4.59275 | SlogP: -0.9364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0673438 | Sterimol/B1: 2.1618 | Sterimol/B2: 3.65525 | Sterimol/B3: 4.12438 | |||
| Sterimol/B4: 8.73209 | Sterimol/L: 16.5619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.633 | Positive charged surface: 437.66 | Negative charged surface: 194.973 | Volume: 356.375 | |||
| Hydrophobic surface: 369.107 | Hydrophilic surface: 263.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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