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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)CCCCN)Cc1ccccc1 |
| InChI: | InChI=1/C20H30N4O6/c21-11-5-4-8-15(23-18(27)14(22)9-10-17(25)26)19(28)24-16(20(29)30)12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.482 g/mol | logS: -1.82845 | SlogP: -0.39563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192652 | Sterimol/B1: 2.41127 | Sterimol/B2: 5.53438 | Sterimol/B3: 8.81915 | |||
| Sterimol/B4: 10.3552 | Sterimol/L: 14.562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.665 | Positive charged surface: 498.888 | Negative charged surface: 245.778 | Volume: 398.75 | |||
| Hydrophobic surface: 397.086 | Hydrophilic surface: 347.579 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | 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.