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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OCC1c2c(-c3c1cccc3) cccc2)=O)C(=O)[O-] |
| InChI: | InChI=1/C36H34N2O6/c39-34(40)33(38-36(42)44-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32)19-9-10-20-37-35(41)43-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31/h1-8,11-18,31-33H,9-10,19-22H2,(H,37,41)(H,38,42)(H,39,40)/p-1/t33-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.668 g/mol | logS: -9.45634 | SlogP: 5.3526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0345065 | Sterimol/B1: 3.03244 | Sterimol/B2: 3.90615 | Sterimol/B3: 5.11636 | |||
| Sterimol/B4: 12.3362 | Sterimol/L: 23.8752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 986.689 | Positive charged surface: 556.989 | Negative charged surface: 408.577 | Volume: 570 | |||
| Hydrophobic surface: 803 | Hydrophilic surface: 183.689 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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