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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NC(CC(C)C)C(=O )N |
| InChI: | InChI=1/C22H35N3O7/c1-12(2)7-15(20(23)31)25-21(32)13-8-14(19(30)16(26)9-13)24-17(27)10-22(11-18(28)29)5-3-4-6-22/h8,12,14-16,19,26,30H,3-7,9-11H2,1-2H3,(H2,23,31)(H,24,27)(H,25,32)(H,28,29)/p-1/t14-,15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.0488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.528 g/mol | logS: -4.09549 | SlogP: -1.3702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110779 | Sterimol/B1: 2.42244 | Sterimol/B2: 3.96204 | Sterimol/B3: 5.68251 | |||
| Sterimol/B4: 8.27231 | Sterimol/L: 18.0637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.49 | Positive charged surface: 481.015 | Negative charged surface: 239.475 | Volume: 427.5 | |||
| Hydrophobic surface: 410.86 | Hydrophilic surface: 309.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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