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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C18H25N3O7/c1-11(22)15(17(25)27-2)21-16(24)13(8-9-14(19)23)20-18(26)28-10-12-6-4-3-5-7-12/h3-7,11,13,15,22H,8-10H2,1-2H3,(H2,19,23)(H,20,26)(H,21,24)/t11-,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.6377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.412 g/mol | logS: -2.67549 | SlogP: -0.1481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372502 | Sterimol/B1: 2.32 | Sterimol/B2: 3.20222 | Sterimol/B3: 3.71605 | |||
| Sterimol/B4: 10.2415 | Sterimol/L: 19.9216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.848 | Positive charged surface: 466.22 | Negative charged surface: 226.629 | Volume: 360.625 | |||
| Hydrophobic surface: 422.538 | Hydrophilic surface: 270.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.