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PUBCHEM-ZINC03627696

 MMsINC code: MMs03026362
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C1CC1
InChI:   InChI=1/C15H23NO2/c1-11(2)16-9-14(17)10-18-15-7-5-13(6-8-15)12-3-4-12/h5-8,11-12,14,16-17H,3-4,9-10H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -3.0564  SlogP: 2.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038232  Sterimol/B1: 2.47749  Sterimol/B2: 3.66834  Sterimol/B3: 4.44479
  Sterimol/B4: 4.62655  Sterimol/L: 17.6677 
 
 Surface and Volume Properties
  Accessible surface: 548.176  Positive charged surface: 368.866  Negative charged surface: 179.31  Volume: 270.125
  Hydrophobic surface: 399.043  Hydrophilic surface: 149.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03026363
PUBCHEM-ZINC03627696