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| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)CNC(OC(C)(C)C)=O)CCCCNC(OCc1ccccc1) =O |
| InChI: | InChI=1/C28H37N3O7/c1-28(2,3)38-27(35)30-18-24(32)31-23(25(33)36-19-21-12-6-4-7-13-21)16-10-11-17-29-26(34)37-20-22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16-20H2,1-3H3,(H,29,34)(H,30,35)(H,31,32)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.8699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.618 g/mol | logS: -5.7928 | SlogP: 4.3688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0325736 | Sterimol/B1: 2.34672 | Sterimol/B2: 3.44689 | Sterimol/B3: 4.0467 | |||
| Sterimol/B4: 16.4928 | Sterimol/L: 24.7708 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 980.654 | Positive charged surface: 640.927 | Negative charged surface: 339.727 | Volume: 516 | |||
| Hydrophobic surface: 731.724 | Hydrophilic surface: 248.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.