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| SMILES: | O(C(C)(C)C)C(=O)N1CCCC1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(= O)[O-] |
| InChI: | InChI=1/C27H32N2O6/c1-27(2,3)35-26(33)29-14-8-9-17(29)15-23(24(30)31)28-25(32)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,28,32)(H,30,31)/p-1/t17-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.8959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.553 g/mol | logS: -6.22811 | SlogP: 3.4332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114119 | Sterimol/B1: 2.67935 | Sterimol/B2: 4.69648 | Sterimol/B3: 6.05259 | |||
| Sterimol/B4: 10.1102 | Sterimol/L: 18.7631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.428 | Positive charged surface: 503.11 | Negative charged surface: 296.495 | Volume: 464.75 | |||
| Hydrophobic surface: 633.58 | Hydrophilic surface: 176.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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