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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O7/c1-9(19)17-13(8-10-2-4-11(20)5-3-10)15(23)18-12(16(24)25)6-7-14(21)22/h2-5,12-13,20H,6-8H2,1H3,(H,17,19)(H,18,23)(H,21,22)(H,24,25)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.2406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.327 g/mol | logS: -2.00673 | SlogP: -2.79583 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114667 | Sterimol/B1: 2.2563 | Sterimol/B2: 4.06285 | Sterimol/B3: 4.09984 | |||
| Sterimol/B4: 9.02545 | Sterimol/L: 15.8241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.774 | Positive charged surface: 304.273 | Negative charged surface: 285.5 | Volume: 312 | |||
| Hydrophobic surface: 305.419 | Hydrophilic surface: 284.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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