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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(Cc1ccccc1)C=O)C(NC(=O)NC(Cc1ccccc1)C(= O)[O-])C1NC(=[NH+]CC1)N |
| InChI: | InChI=1/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=6.11561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 607.712 g/mol | logS: -5.99724 | SlogP: -2.77016 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100856 | Sterimol/B1: 2.35032 | Sterimol/B2: 4.00116 | Sterimol/B3: 6.92445 | |||
| Sterimol/B4: 9.89693 | Sterimol/L: 18.5813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 931.867 | Positive charged surface: 606.13 | Negative charged surface: 325.737 | Volume: 588.75 | |||
| Hydrophobic surface: 591.576 | Hydrophilic surface: 340.291 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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