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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)C(O)=O |
| InChI: | InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.511 g/mol | logS: -4.20914 | SlogP: 1.40837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985996 | Sterimol/B1: 2.20643 | Sterimol/B2: 4.99103 | Sterimol/B3: 6.12675 | |||
| Sterimol/B4: 7.42062 | Sterimol/L: 17.1119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.771 | Positive charged surface: 443.598 | Negative charged surface: 233.173 | Volume: 401.25 | |||
| Hydrophobic surface: 373.996 | Hydrophilic surface: 302.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.