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| SMILES: | O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C([NH+](C)C)C(CC)C)C1c1cc ccc1)CC(C)C)cc2 |
| InChI: | InChI=1/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p+1/b18-17-/t21-,25+,26-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=142.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.709 g/mol | logS: -6.79473 | SlogP: 2.5776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.503091 | Sterimol/B1: 4.86528 | Sterimol/B2: 5.62086 | Sterimol/B3: 6.96712 | |||
| Sterimol/B4: 7.91308 | Sterimol/L: 14.7095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.372 | Positive charged surface: 535.203 | Negative charged surface: 252.169 | Volume: 555.25 | |||
| Hydrophobic surface: 631.017 | Hydrophilic surface: 156.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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