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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C3N(CCC3)C(=O)C(NC(=O)C(NC(=O)CCC(=O )[O-])C)C)Cc3ccccc3)c2)C(=CC1=O)C |
| InChI: | InChI=1/C34H39N5O9/c1-19-16-30(43)48-27-18-23(11-12-24(19)27)37-32(45)25(17-22-8-5-4-6-9-22)38-33(46)26-10-7-15-39(26)34(47)21(3)36-31(44)20(2)35-28(40)13-14-29(41)42/h4-6,8-9,11-12,16,18,20-21,25-26H,7,10,13-15,17H2,1-3H3,(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H,41,42)/p-1/t20-,21-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 660.704 g/mol | logS: -6.94408 | SlogP: 0.20537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.088456 | Sterimol/B1: 2.08046 | Sterimol/B2: 2.99358 | Sterimol/B3: 9.02339 | |||
| Sterimol/B4: 9.44625 | Sterimol/L: 28.0106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1060.16 | Positive charged surface: 631.536 | Negative charged surface: 428.624 | Volume: 616.75 | |||
| Hydrophobic surface: 720.808 | Hydrophilic surface: 339.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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