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CHEMBRIDGE-ZINC03681005

 MMsINC code: MMs00754140
Type: Ionized
Formula: C13H21FNO+
SMILES:   Fc1ccc(cc1)CC([NH2+]CCCOC)C
InChI:   InChI=1/C13H20FNO/c1-11(15-8-3-9-16-2)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.315 g/mol  logS: -2.12906  SlogP: 1.35657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107167  Sterimol/B1: 2.12692  Sterimol/B2: 3.73044  Sterimol/B3: 3.80541
  Sterimol/B4: 8.66184  Sterimol/L: 13.4195 
 
 Surface and Volume Properties
  Accessible surface: 497.008  Positive charged surface: 365.142  Negative charged surface: 131.865  Volume: 244.375
  Hydrophobic surface: 455.632  Hydrophilic surface: 41.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00754139
CHEMBRIDGE-ZINC03681005