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CHEMBLOCK-ZINC04722476

 MMsINC code: MMs00573786
Type: Ionized
Formula: C16H18FN2O2+
SMILES:   Fc1ccc(cc1)C1[NH+]2C(C3C1C(=O)N(C)C3=O)CCC2
InChI:   InChI=1/C16H17FN2O2/c1-18-15(20)12-11-3-2-8-19(11)14(13(12)16(18)21)9-4-6-10(17)7-5-9/h4-7,11-14H,2-3,8H2,1H3/p+1/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.33 g/mol  logS: -2.34383  SlogP: 0.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196971  Sterimol/B1: 2.48761  Sterimol/B2: 2.65228  Sterimol/B3: 5.11607
  Sterimol/B4: 7.07095  Sterimol/L: 13.0471 
 
 Surface and Volume Properties
  Accessible surface: 464.969  Positive charged surface: 314.476  Negative charged surface: 150.493  Volume: 267.5
  Hydrophobic surface: 393.283  Hydrophilic surface: 71.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00573785
CHEMBLOCK-ZINC04722476