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| SMILES: | O(C)c1ccc(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C18H23N3O6/c1-27-12-4-2-10(3-5-12)18(26)21-13-8-11(9-14(22)16(13)24)17(25)20-7-6-15(19)23/h2-5,8,13-14,16,22,24H,6-7,9H2,1H3,(H2,19,23)(H,20,25)(H,21,26)/t13-,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.3255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.397 g/mol | logS: -2.05553 | SlogP: -1.1629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0981247 | Sterimol/B1: 2.14195 | Sterimol/B2: 2.5677 | Sterimol/B3: 6.22656 | |||
| Sterimol/B4: 8.10724 | Sterimol/L: 19.5161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.18 | Positive charged surface: 452.92 | Negative charged surface: 208.261 | Volume: 343.75 | |||
| Hydrophobic surface: 372.562 | Hydrophilic surface: 288.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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.