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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)CC(=O) [O-] |
| InChI: | InChI=1/C27H34N2O6/c1-27(2,3)35-25(32)28-15-9-8-10-18(16-24(30)31)29-26(33)34-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,18,23H,8-10,15-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.0758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.569 g/mol | logS: -6.06718 | SlogP: 3.7287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0935302 | Sterimol/B1: 3.32071 | Sterimol/B2: 4.87949 | Sterimol/B3: 6.70846 | |||
| Sterimol/B4: 10.2224 | Sterimol/L: 20.5086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.537 | Positive charged surface: 538.879 | Negative charged surface: 311.038 | Volume: 476.625 | |||
| Hydrophobic surface: 629.433 | Hydrophilic surface: 230.104 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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