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| SMILES: | Fc1cc(NC(=O)NC2C=C(CC(O)C2O)C(=O)NC(CC(C)C)C(=O)N)ccc1 |
| InChI: | InChI=1/C20H27FN4O5/c1-10(2)6-15(18(22)28)24-19(29)11-7-14(17(27)16(26)8-11)25-20(30)23-13-5-3-4-12(21)9-13/h3-5,7,9-10,14-17,26-27H,6,8H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15-,16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.6367 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -3.87481 | SlogP: 0.3839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122636 | Sterimol/B1: 2.53012 | Sterimol/B2: 3.70386 | Sterimol/B3: 6.22432 | |||
| Sterimol/B4: 8.8484 | Sterimol/L: 17.8083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.031 | Positive charged surface: 439.658 | Negative charged surface: 267.373 | Volume: 384.625 | |||
| Hydrophobic surface: 395.115 | Hydrophilic surface: 311.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.