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PUBCHEM-ZINC06408052 |
MMsINC code: MMs03711644 |
Type: Neutral Formula: C21H22F3NO3
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Potential Energy Epot(MMFF94)=135.68 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 393.405 g/mol | logS: -4.88115 | SlogP: 5.1495 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.297066 | Sterimol/B1: 2.40753 | Sterimol/B2: 2.56848 | Sterimol/B3: 7.16484 | |||
Sterimol/B4: 10.0045 | Sterimol/L: 13.4096 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 597.507 | Positive charged surface: 355.402 | Negative charged surface: 242.105 | Volume: 347.875 | |||
Hydrophobic surface: 436.7 | Hydrophilic surface: 160.807 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
Chiral centers: 2 | ||||||
Drug- and Lead-like Properties | ||||||
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 |
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