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CHEMBLOCK-ZINC04689644

 MMsINC code: MMs00569480
Type: Ionized
Formula: C21H21F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)C(C(=O)[O-])C)cc1
InChI:   InChI=1/C21H22F3NO4/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(27)28)19(26)25-16-4-6-17(7-5-16)29-21(22,23)24/h4-10,14,18H,11H2,1-3H3,(H,25,26)(H,27,28)/p-1/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.396 g/mol  logS: -5.64997  SlogP: 3.80531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802043  Sterimol/B1: 2.59593  Sterimol/B2: 3.84129  Sterimol/B3: 5.77135
  Sterimol/B4: 6.7674  Sterimol/L: 19.5847 
 
 Surface and Volume Properties
  Accessible surface: 651.758  Positive charged surface: 318.664  Negative charged surface: 333.094  Volume: 363.125
  Hydrophobic surface: 435.827  Hydrophilic surface: 215.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00569479
CHEMBLOCK-ZINC04689644