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| SMILES: | OC(=O)C(NCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C21H26N2O4/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.4899 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.449 g/mol | logS: -3.25721 | SlogP: 3.1787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500073 | Sterimol/B1: 3.21311 | Sterimol/B2: 3.2848 | Sterimol/B3: 5.22332 | |||
| Sterimol/B4: 5.66203 | Sterimol/L: 21.149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.468 | Positive charged surface: 442.722 | Negative charged surface: 256.746 | Volume: 368.75 | |||
| Hydrophobic surface: 518.116 | Hydrophilic surface: 181.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.