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NCID-ZINC05338853

 MMsINC code: MMs02452052
Type: Neutral
Formula: C13H20N2O5
SMILES:   O1C(COC)C(OC)CC1N1C=C(C)C(=O)N(C)C1=O
InChI:   InChI=1/C13H20N2O5/c1-8-6-15(13(17)14(2)12(8)16)11-5-9(19-4)10(20-11)7-18-3/h6,9-11H,5,7H2,1-4H3/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -0.87728  SlogP: 0.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928157  Sterimol/B1: 2.18973  Sterimol/B2: 2.74569  Sterimol/B3: 4.6499
  Sterimol/B4: 8.32129  Sterimol/L: 13.1716 
 
 Surface and Volume Properties
  Accessible surface: 521.002  Positive charged surface: 423.664  Negative charged surface: 97.3379  Volume: 265
  Hydrophobic surface: 434.177  Hydrophilic surface: 86.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.