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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC([NH3+])C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C19H29N3O6/c1-13(23)16(18(25)27-2)22-17(24)15(20)10-6-7-11-21-19(26)28-12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,23H,6-7,10-12,20H2,1-2H3,(H,21,26)(H,22,24)/p+1/t13-,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.464 g/mol | logS: -2.58552 | SlogP: -0.0014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593548 | Sterimol/B1: 2.56424 | Sterimol/B2: 3.41546 | Sterimol/B3: 6.39495 | |||
| Sterimol/B4: 8.1669 | Sterimol/L: 19.9488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.738 | Positive charged surface: 542.487 | Negative charged surface: 209.251 | Volume: 386.75 | |||
| Hydrophobic surface: 512.843 | Hydrophilic surface: 238.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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