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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)[O-])CO |
| InChI: | InChI=1/C16H20N2O6/c19-9-12(15(21)22)17-14(20)13-7-4-8-18(13)16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,19H,4,7-10H2,(H,17,20)(H,21,22)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.9964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.336 g/mol | logS: -2.28054 | SlogP: -0.719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540461 | Sterimol/B1: 2.9873 | Sterimol/B2: 3.75582 | Sterimol/B3: 3.97791 | |||
| Sterimol/B4: 5.72218 | Sterimol/L: 17.8566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602 | Positive charged surface: 363.024 | Negative charged surface: 238.976 | Volume: 304.375 | |||
| Hydrophobic surface: 420.225 | Hydrophilic surface: 181.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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