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OTAVA-ZINC06166892

 MMsINC code: MMs02608700
Type: Ionized
Formula: C35H37F3NO6+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2C[NH+]2CCCCCC2)C(=
O)C=1Oc1ccc(cc1)CCC
InChI:   InChI=1/C35H36F3NO6/c1-3-9-23-10-14-26(15-11-23)43-32-30(40)27-18-19-29(44-34(41)24-12-16-25(17-13-24)42-4-2)28(22-39-20-7-5-6-8-21-39)31(27)45-33(32)35(36,37)38/h10-19H,3-9,20-22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 624.676 g/mol  logS: -10.4813  SlogP: 7.33017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614545  Sterimol/B1: 2.53865  Sterimol/B2: 3.47469  Sterimol/B3: 7.72533
  Sterimol/B4: 9.73977  Sterimol/L: 25.5078 
 
 Surface and Volume Properties
  Accessible surface: 935.288  Positive charged surface: 600.463  Negative charged surface: 334.825  Volume: 583.625
  Hydrophobic surface: 768.623  Hydrophilic surface: 166.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02608699
OTAVA-ZINC06166892