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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(CCC(=O)[O-])C(=O)N |
| InChI: | InChI=1/C20H26N4O7/c1-10-2-4-12(5-3-10)22-20(31)24-14-8-11(9-15(25)17(14)28)19(30)23-13(18(21)29)6-7-16(26)27/h2-5,8,13-15,17,25,28H,6-7,9H2,1H3,(H2,21,29)(H,23,30)(H,26,27)(H2,22,24,31)/p-1/t13-,14+,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=30.6762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.441 g/mol | logS: -2.83431 | SlogP: -1.96278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635793 | Sterimol/B1: 3.46237 | Sterimol/B2: 4.12361 | Sterimol/B3: 4.31475 | |||
| Sterimol/B4: 7.7103 | Sterimol/L: 20.7761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.161 | Positive charged surface: 415.436 | Negative charged surface: 302.725 | Volume: 390.75 | |||
| Hydrophobic surface: 362.977 | Hydrophilic surface: 355.184 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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