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PUBCHEM-ZINC02029714

 MMsINC code: MMs02858706
Type: Neutral
Formula: C12H19NO3
SMILES:   Oc1cc(ccc1O)C(O)CNCC(C)C
InChI:   InChI=1/C12H19NO3/c1-8(2)6-13-7-12(16)9-3-4-10(14)11(15)5-9/h3-5,8,12-16H,6-7H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -0.92969  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591549  Sterimol/B1: 2.58595  Sterimol/B2: 2.82453  Sterimol/B3: 3.73472
  Sterimol/B4: 4.95339  Sterimol/L: 15.4781 
 
 Surface and Volume Properties
  Accessible surface: 471.162  Positive charged surface: 324.687  Negative charged surface: 146.475  Volume: 229.625
  Hydrophobic surface: 288.825  Hydrophilic surface: 182.337
 
 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


MMs02858707
PUBCHEM-ZINC02029714