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CHEMBLOCK-ZINC04629052

 MMsINC code: MMs00566906
Type: Ionized
Formula: C20H16F3N2O2+
SMILES:   FC(F)(F)c1ccc(cc1)C1[NH2+]Cc2c(-n3c1ccc3)cc1OCOc1c2
InChI:   InChI=1/C20H15F3N2O2/c21-20(22,23)14-5-3-12(4-6-14)19-15-2-1-7-25(15)16-9-18-17(26-11-27-18)8-13(16)10-24-19/h1-9,19,24H,10-11H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.354 g/mol  logS: -4.31695  SlogP: 4.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109424  Sterimol/B1: 2.54107  Sterimol/B2: 3.75571  Sterimol/B3: 4.29939
  Sterimol/B4: 7.31357  Sterimol/L: 17.2676 
 
 Surface and Volume Properties
  Accessible surface: 570.58  Positive charged surface: 299.966  Negative charged surface: 270.614  Volume: 322.625
  Hydrophobic surface: 365.768  Hydrophilic surface: 204.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00566905
CHEMBLOCK-ZINC04629052