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| SMILES: | Oc1cc(N(C(CCC(=O)N)C(=O)[O-])C)ccc1O |
| InChI: | InChI=1/C12H16N2O5/c1-14(7-2-4-9(15)10(16)6-7)8(12(18)19)3-5-11(13)17/h2,4,6,8,15-16H,3,5H2,1H3,(H2,13,17)(H,18,19)/p-1/t8-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.2625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.261 g/mol | logS: -1.20693 | SlogP: -1.082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139712 | Sterimol/B1: 2.4032 | Sterimol/B2: 3.36809 | Sterimol/B3: 5.88434 | |||
| Sterimol/B4: 6.15267 | Sterimol/L: 13.2835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.48 | Positive charged surface: 287.074 | Negative charged surface: 184.405 | Volume: 242.375 | |||
| Hydrophobic surface: 194.037 | Hydrophilic surface: 277.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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