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| SMILES: | O(C1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N)c1cc2CCCc2cc1 |
| InChI: | InChI=1/C25H28N2O6/c26-24(31)20(10-14-4-7-18(28)8-5-14)27-25(32)17-12-21(29)23(30)22(13-17)33-19-9-6-15-2-1-3-16(15)11-19/h4-9,11,13,20-23,28-30H,1-3,10,12H2,(H2,26,31)(H,27,32)/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.507 g/mol | logS: -4.85592 | SlogP: 0.89291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.201553 | Sterimol/B1: 4.21386 | Sterimol/B2: 5.36423 | Sterimol/B3: 5.93567 | |||
| Sterimol/B4: 7.61757 | Sterimol/L: 16.4571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.68 | Positive charged surface: 474.836 | Negative charged surface: 262.845 | Volume: 421.125 | |||
| Hydrophobic surface: 469.622 | Hydrophilic surface: 268.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.