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SIAL-ZINC04552236 |
MMsINC code: MMs03922470 |
Type: Tautomer Formula: C22H21ClN2O7
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Potential Energy Epot(MMFF94)=178.477 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 460.87 g/mol | logS: -4.19315 | SlogP: 0.7458 | Reactive groups: 1 | |||
Topological Properties | ||||||
Globularity: 0.204088 | Sterimol/B1: 3.65201 | Sterimol/B2: 4.2995 | Sterimol/B3: 5.19879 | |||
Sterimol/B4: 8.07456 | Sterimol/L: 14.3521 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 599.032 | Positive charged surface: 356.687 | Negative charged surface: 242.346 | Volume: 380.25 | |||
Hydrophobic surface: 295.523 | Hydrophilic surface: 303.509 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
Chiral centers: 5 | ||||||
Drug- and Lead-like Properties | ||||||
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 |
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