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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCc1cc(ccc1)CC(NC(OC(C)(C)C)= O)C(=O)[O-] |
| InChI: | InChI=1/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-9-8-10-20(15-19)17-31-28(35)37-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/p-1/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.8766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.586 g/mol | logS: -7.38288 | SlogP: 4.17737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223998 | Sterimol/B1: 2.47704 | Sterimol/B2: 4.39836 | Sterimol/B3: 4.92176 | |||
| Sterimol/B4: 7.38722 | Sterimol/L: 24.044 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 867.324 | Positive charged surface: 513.972 | Negative charged surface: 344.529 | Volume: 504.25 | |||
| Hydrophobic surface: 643.688 | Hydrophilic surface: 223.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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