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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C26H27N3O5/c27-24(31)22(15-19-11-13-21(30)14-12-19)28-25(32)23(16-18-7-3-1-4-8-18)29-26(33)34-17-20-9-5-2-6-10-20/h1-14,22-23,30H,15-17H2,(H2,27,31)(H,28,32)(H,29,33)/t22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.518 g/mol | logS: -5.35575 | SlogP: 2.70884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117669 | Sterimol/B1: 2.18221 | Sterimol/B2: 3.25174 | Sterimol/B3: 6.65966 | |||
| Sterimol/B4: 10.1819 | Sterimol/L: 17.9907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.436 | Positive charged surface: 446.104 | Negative charged surface: 311.331 | Volume: 439.25 | |||
| Hydrophobic surface: 536.212 | Hydrophilic surface: 221.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.