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| SMILES: | O=C(NNC(=O)CCC(=O)Nc1cc(C)c(cc1)C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C20H27N3O5/c1-12-7-8-14(11-13(12)2)21-17(24)9-10-18(25)22-23-19(26)15-5-3-4-6-16(15)20(27)28/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/p-1/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=34.4686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -4.10778 | SlogP: 0.72584 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374102 | Sterimol/B1: 3.14309 | Sterimol/B2: 3.98299 | Sterimol/B3: 5.32105 | |||
| Sterimol/B4: 5.38599 | Sterimol/L: 21.624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.566 | Positive charged surface: 434.841 | Negative charged surface: 249.725 | Volume: 368.75 | |||
| Hydrophobic surface: 490.016 | Hydrophilic surface: 194.55 | |||||
| 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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