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| SMILES: | O(C(C(=O)[O-])C(=O)[O-])c1ccc(cc1)CC(NC(=O)NC(Cc1ccccc1)C(=O )[O-])C(=O)NCCCCC |
| InChI: | InChI=1/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/p-3/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.7202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 540.549 g/mol | logS: -5.81431 | SlogP: -2.18836 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.070653 | Sterimol/B1: 2.3954 | Sterimol/B2: 3.13795 | Sterimol/B3: 5.11764 | |||
| Sterimol/B4: 11.3906 | Sterimol/L: 20.8752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.852 | Positive charged surface: 462.563 | Negative charged surface: 389.288 | Volume: 495.25 | |||
| Hydrophobic surface: 520.605 | Hydrophilic surface: 331.247 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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