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| SMILES: | O=C1NC(CC1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/p-1/t8-,9-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.9988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.355 g/mol | logS: -1.40571 | SlogP: -3.2438 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0957724 | Sterimol/B1: 2.20828 | Sterimol/B2: 5.38381 | Sterimol/B3: 5.77833 | |||
| Sterimol/B4: 6.92662 | Sterimol/L: 15.5042 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.668 | Positive charged surface: 368.673 | Negative charged surface: 228.995 | Volume: 314 | |||
| Hydrophobic surface: 273.857 | Hydrophilic surface: 323.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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