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| SMILES: | O(C)c1ccc(cc1)\C=C(\C#N)/C(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3) =O |
| InChI: | InChI=1/C25H30N2O4/c1-16(25-11-18-7-19(12-25)9-20(8-18)13-25)27-23(28)15-31-24(29)21(14-26)10-17-3-5-22(30-2)6-4-17/h3-6,10,16,18-20H,7-9,11-13,15H2,1-2H3,(H,27,28)/b21-10+/t16-,18-,19+,20-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -6.92727 | SlogP: 3.86648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407414 | Sterimol/B1: 1.97874 | Sterimol/B2: 3.19573 | Sterimol/B3: 5.14435 | |||
| Sterimol/B4: 6.98186 | Sterimol/L: 22.6225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.559 | Positive charged surface: 499.586 | Negative charged surface: 222.973 | Volume: 414.5 | |||
| Hydrophobic surface: 563.633 | Hydrophilic surface: 158.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.