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PUBCHEM-ZINC06795118

 MMsINC code: MMs03862694
Type: Neutral
Formula: C19H32N2O6
SMILES:   O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NCCOCCO)C
InChI:   InChI=1/C19H32N2O6/c1-15-14-27-18(24)8-6-4-2-3-5-7-16(19(25)21-15)13-17(23)20-9-11-26-12-10-22/h3,5,15-16,22H,2,4,6-14H2,1H3,(H,20,23)(H,21,25)/b5-3+/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.473 g/mol  logS: -1.58042  SlogP: 0.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05155  Sterimol/B1: 2.00108  Sterimol/B2: 2.72349  Sterimol/B3: 5.20364
  Sterimol/B4: 7.88479  Sterimol/L: 18.9482 
 
 Surface and Volume Properties
  Accessible surface: 673.791  Positive charged surface: 535.83  Negative charged surface: 137.961  Volume: 376.125
  Hydrophobic surface: 502.275  Hydrophilic surface: 171.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.