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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NCCCC(=O)N |
| InChI: | InChI=1/C19H28N4O6/c1-11-4-6-12(7-5-11)22-18(28)23-13-9-19(29,10-14(24)16(13)26)17(27)21-8-2-3-15(20)25/h4-7,13-14,16,24,26,29H,2-3,8-10H2,1H3,(H2,20,25)(H,21,27)(H2,22,23,28)/t13-,14+,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.0514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.455 g/mol | logS: -2.38169 | SlogP: -0.88648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421204 | Sterimol/B1: 2.52012 | Sterimol/B2: 2.66987 | Sterimol/B3: 5.09098 | |||
| Sterimol/B4: 6.7189 | Sterimol/L: 23.6292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.594 | Positive charged surface: 503.383 | Negative charged surface: 218.211 | Volume: 376.625 | |||
| Hydrophobic surface: 416.402 | Hydrophilic surface: 305.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.