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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C21H32N4O6/c1-11(2)8-14(18(22)28)24-19(29)21(31)9-15(17(27)16(26)10-21)25-20(30)23-13-6-4-12(3)5-7-13/h4-7,11,14-17,26-27,31H,8-10H2,1-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15+,16-,17-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.9378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.509 g/mol | logS: -3.85742 | SlogP: -0.25198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577967 | Sterimol/B1: 3.22088 | Sterimol/B2: 3.96446 | Sterimol/B3: 4.65323 | |||
| Sterimol/B4: 7.07775 | Sterimol/L: 20.6312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.721 | Positive charged surface: 504.834 | Negative charged surface: 233.887 | Volume: 411 | |||
| Hydrophobic surface: 428.248 | Hydrophilic surface: 310.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.