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| SMILES: | O1c2cc(OCC(=O)NC(CCCNC(=O)N)C(=O)[O-])ccc2C2=C(CCC2)C1=O |
| InChI: | InChI=1/C20H23N3O7/c21-20(28)22-8-2-5-15(18(25)26)23-17(24)10-29-11-6-7-13-12-3-1-4-14(12)19(27)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,23,24)(H,25,26)(H3,21,22,28)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.0551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.41 g/mol | logS: -4.53409 | SlogP: -0.3949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045466 | Sterimol/B1: 3.24522 | Sterimol/B2: 5.12671 | Sterimol/B3: 5.50885 | |||
| Sterimol/B4: 6.98668 | Sterimol/L: 20.1262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.815 | Positive charged surface: 446.551 | Negative charged surface: 261.263 | Volume: 370.875 | |||
| Hydrophobic surface: 385.67 | Hydrophilic surface: 322.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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