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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1CNC(OC(C)(C)C)=O) C(=O)[O-] |
| InChI: | InChI=1/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-11-5-4-10-19(20)16-26(27(33)34)32-29(36)37-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/p-1/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.1702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.586 g/mol | logS: -7.38288 | SlogP: 4.17737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754823 | Sterimol/B1: 4.00409 | Sterimol/B2: 4.03755 | Sterimol/B3: 5.05261 | |||
| Sterimol/B4: 6.75249 | Sterimol/L: 21.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.486 | Positive charged surface: 478.795 | Negative charged surface: 334.46 | Volume: 501.25 | |||
| Hydrophobic surface: 606.461 | Hydrophilic surface: 217.025 | |||||
| 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: 1 | ||||
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