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PUBCHEM-ZINC02023741

 MMsINC code: MMs02857403
Type: Neutral
Formula: C12H19NO3
SMILES:   Oc1cc(ccc1O)C(O)CNCCCC
InChI:   InChI=1/C12H19NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,12-16H,2-3,6,8H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.24314  SlogP: 1.6164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573808  Sterimol/B1: 3.01107  Sterimol/B2: 3.75818  Sterimol/B3: 3.87871
  Sterimol/B4: 3.97244  Sterimol/L: 16.4508 
 
 Surface and Volume Properties
  Accessible surface: 488.65  Positive charged surface: 347.92  Negative charged surface: 140.73  Volume: 230.625
  Hydrophobic surface: 310.936  Hydrophilic surface: 177.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02857404
PUBCHEM-ZINC02023741