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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.6717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.423 g/mol | logS: -4.87225 | SlogP: 1.0921 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138582 | Sterimol/B1: 2.48584 | Sterimol/B2: 6.14165 | Sterimol/B3: 6.2868 | |||
| Sterimol/B4: 6.84704 | Sterimol/L: 16.9024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.086 | Positive charged surface: 407.49 | Negative charged surface: 281.894 | Volume: 371.625 | |||
| Hydrophobic surface: 441.02 | Hydrophilic surface: 259.066 | |||||
| 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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