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NCID-ZINC05839420

 MMsINC code: MMs02505302
Type: Neutral
Formula: C14H22N2O6
SMILES:   O1C(CO)C(OC(OCC)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H22N2O6/c1-4-20-9(3)21-10-5-12(22-11(10)7-17)16-6-8(2)13(18)15-14(16)19/h6,9-12,17H,4-5,7H2,1-3H3,(H,15,18,19)/t9-,10-,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.338 g/mol  logS: -1.31588  SlogP: 0.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974559  Sterimol/B1: 2.78467  Sterimol/B2: 4.81289  Sterimol/B3: 5.07371
  Sterimol/B4: 5.44616  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 547.466  Positive charged surface: 379.622  Negative charged surface: 167.844  Volume: 289
  Hydrophobic surface: 332.396  Hydrophilic surface: 215.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.