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| SMILES: | OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C21H27N3O5/c22-20(28)23-14-4-5-17(19(26)27)24-18(25)16-8-6-15(7-9-16)10-13-21(29)11-2-1-3-12-21/h6-9,17,29H,1-5,11-12,14H2,(H,24,25)(H,26,27)(H3,22,23,28)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.3902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.455 g/mol | logS: -4.48102 | SlogP: 0.030108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659093 | Sterimol/B1: 2.51264 | Sterimol/B2: 6.27529 | Sterimol/B3: 6.3203 | |||
| Sterimol/B4: 6.34294 | Sterimol/L: 19.1691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.167 | Positive charged surface: 466.023 | Negative charged surface: 259.145 | Volume: 383.25 | |||
| Hydrophobic surface: 434.836 | Hydrophilic surface: 290.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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