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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C19H29N3O7/c20-14(24)3-6-21-18(29)11-7-12(17(28)13(23)8-11)22-15(25)9-19(10-16(26)27)4-1-2-5-19/h7,12-13,17,23,28H,1-6,8-10H2,(H2,20,24)(H,21,29)(H,22,25)(H,26,27)/p-1/t12-,13-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.0605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.447 g/mol | logS: -2.41799 | SlogP: -2.3948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534066 | Sterimol/B1: 2.70558 | Sterimol/B2: 2.72756 | Sterimol/B3: 4.40351 | |||
| Sterimol/B4: 8.09873 | Sterimol/L: 18.4015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.944 | Positive charged surface: 444.411 | Negative charged surface: 207.533 | Volume: 376.25 | |||
| Hydrophobic surface: 347.376 | Hydrophilic surface: 304.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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