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ACROSORGANICS-ZINC04262160

 MMsINC code: MMs00017284
Type: Ionized
Formula: C14H22NO4+
SMILES:   O1CC[NH2+]CCOCCOc2c(OCC1)cccc2
InChI:   InChI=1/C14H21NO4/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4,15H,5-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -1.66231  SlogP: 0.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060439  Sterimol/B1: 2.68017  Sterimol/B2: 3.50021  Sterimol/B3: 4.81139
  Sterimol/B4: 6.20366  Sterimol/L: 13.1508 
 
 Surface and Volume Properties
  Accessible surface: 496.257  Positive charged surface: 419.666  Negative charged surface: 76.5911  Volume: 270
  Hydrophobic surface: 452.732  Hydrophilic surface: 43.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00017283
ACROSORGANICS-ZINC04262160