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| SMILES: | OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C17H28N4O5/c18-14(23)6-7-19-16(25)10-8-12(15(24)13(22)9-10)21-17(26)20-11-4-2-1-3-5-11/h8,11-13,15,22,24H,1-7,9H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t12-,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=6.80542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.434 g/mol | logS: -1.54961 | SlogP: -0.9696 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0453751 | Sterimol/B1: 3.00686 | Sterimol/B2: 3.08733 | Sterimol/B3: 3.87299 | |||
| Sterimol/B4: 8.04725 | Sterimol/L: 19.4063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.758 | Positive charged surface: 491.948 | Negative charged surface: 166.81 | Volume: 343 | |||
| Hydrophobic surface: 361.159 | Hydrophilic surface: 297.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.