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CHEMBLOCK-ZINC04717860

 MMsINC code: MMs00572713
Type: Neutral
Formula: C15H22FNO2
SMILES:   Fc1ccccc1CNCC1(O)CC(OCC1)(C)C
InChI:   InChI=1/C15H22FNO2/c1-14(2)10-15(18,7-8-19-14)11-17-9-12-5-3-4-6-13(12)16/h3-6,17-18H,7-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.344 g/mol  logS: -2.56726  SlogP: 2.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898399  Sterimol/B1: 1.969  Sterimol/B2: 3.50059  Sterimol/B3: 4.71679
  Sterimol/B4: 5.01125  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 505  Positive charged surface: 346.735  Negative charged surface: 158.265  Volume: 266.75
  Hydrophobic surface: 428.834  Hydrophilic surface: 76.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00572714
CHEMBLOCK-ZINC04717860