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NCID-ZINC04705951 |
MMsINC code: MMs02394601 |
Type: Ionized Formula: C27H34Cl2N3O8+
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Potential Energy Epot(MMFF94)=62.1738 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 599.488 g/mol | logS: -3.49332 | SlogP: -0.7354 | Reactive groups: 1 | |||
Topological Properties | ||||||
Globularity: 0.0833488 | Sterimol/B1: 2.49202 | Sterimol/B2: 3.91891 | Sterimol/B3: 5.94229 | |||
Sterimol/B4: 7.11707 | Sterimol/L: 21.6274 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 782.883 | Positive charged surface: 473.16 | Negative charged surface: 309.723 | Volume: 518.5 | |||
Hydrophobic surface: 413.418 | Hydrophilic surface: 369.465 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
Chiral centers: 6 | ||||||
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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