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| SMILES: | O=C(N\C(=C/c1ccc(cc1)C)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O- ])c1ccccc1 |
| InChI: | InChI=1/C28H25N3O4/c1-18-11-13-19(14-12-18)15-24(30-26(32)20-7-3-2-4-8-20)27(33)31-25(28(34)35)16-21-17-29-23-10-6-5-9-22(21)23/h2-15,17,25,29H,16H2,1H3,(H,30,32)(H,31,33)(H,34,35)/p-1/b24-15-/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.517 g/mol | logS: -6.89233 | SlogP: 2.72459 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160427 | Sterimol/B1: 4.06004 | Sterimol/B2: 5.5759 | Sterimol/B3: 6.4372 | |||
| Sterimol/B4: 8.42337 | Sterimol/L: 15.608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.421 | Positive charged surface: 410.624 | Negative charged surface: 319.21 | Volume: 452.625 | |||
| Hydrophobic surface: 573.145 | Hydrophilic surface: 159.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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