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| SMILES: | O=C(N(C(\C=C(\C(=O)[O-])/C)C(C)C)C)C(NC(=O)C(NC)C(C)(C)c1c2c (n(c1)C)cccc2)C(C)(C)C |
| InChI: | InChI=1/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/p-1/b19-16+/t23-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.714 g/mol | logS: -4.45578 | SlogP: 3.1132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128427 | Sterimol/B1: 2.75698 | Sterimol/B2: 4.56904 | Sterimol/B3: 6.46215 | |||
| Sterimol/B4: 9.49811 | Sterimol/L: 17.5421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.888 | Positive charged surface: 540.653 | Negative charged surface: 266.54 | Volume: 554.25 | |||
| Hydrophobic surface: 587.677 | Hydrophilic surface: 223.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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