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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(=O) [O-] |
| InChI: | InChI=1/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/p-1/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.5131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.559 g/mol | logS: -6.97153 | SlogP: 4.0067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0383484 | Sterimol/B1: 3.31886 | Sterimol/B2: 4.11591 | Sterimol/B3: 4.98271 | |||
| Sterimol/B4: 10.4466 | Sterimol/L: 23.5198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 862.645 | Positive charged surface: 504.332 | Negative charged surface: 348.276 | Volume: 482.75 | |||
| Hydrophobic surface: 668.968 | Hydrophilic surface: 193.677 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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