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PUBCHEM-ZINC02694385

 MMsINC code: MMs02910879
Type: Neutral
Formula: C16H27NO3
SMILES:   O(CC(O)CNC(CO)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C16H27NO3/c1-12(2)14-7-5-6-8-15(14)20-10-13(19)9-17-16(3,4)11-18/h5-8,12-13,17-19H,9-11H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.64245  SlogP: 1.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584254  Sterimol/B1: 2.4018  Sterimol/B2: 2.56942  Sterimol/B3: 4.84436
  Sterimol/B4: 7.28518  Sterimol/L: 16.5 
 
 Surface and Volume Properties
  Accessible surface: 576.011  Positive charged surface: 411.048  Negative charged surface: 164.963  Volume: 298.75
  Hydrophobic surface: 408.829  Hydrophilic surface: 167.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02910880
PUBCHEM-ZINC02694385