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PUBCHEM-ZINC01014214

 MMsINC code: MMs02756967
Type: Neutral
Formula: C18H24N2O6
SMILES:   OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H24N2O6/c1-11(2)10-26-18(24)20-9-14(21)8-15(20)16(22)19-13-6-4-12(5-7-13)17(23)25-3/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -2.99092  SlogP: 1.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269349  Sterimol/B1: 1.969  Sterimol/B2: 2.86891  Sterimol/B3: 3.27191
  Sterimol/B4: 10.3717  Sterimol/L: 17.7801 
 
 Surface and Volume Properties
  Accessible surface: 660.286  Positive charged surface: 476.22  Negative charged surface: 184.066  Volume: 342.25
  Hydrophobic surface: 478.109  Hydrophilic surface: 182.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.