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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NC(C(=O)N)C |
| InChI: | InChI=1/C18H26N4O6/c1-9-3-5-11(6-4-9)21-17(27)22-12-7-18(28,8-13(23)14(12)24)16(26)20-10(2)15(19)25/h3-6,10,12-14,23-24,28H,7-8H2,1-2H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t10-,12+,13-,14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.0292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.428 g/mol | logS: -2.62521 | SlogP: -1.27818 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0473115 | Sterimol/B1: 2.83419 | Sterimol/B2: 3.85096 | Sterimol/B3: 5.01982 | |||
| Sterimol/B4: 6.16299 | Sterimol/L: 21.3977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.021 | Positive charged surface: 448.855 | Negative charged surface: 227.166 | Volume: 357.25 | |||
| Hydrophobic surface: 370.476 | Hydrophilic surface: 305.545 | |||||
| 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.