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PUBCHEM-ZINC06855252

 MMsINC code: MMs03875091
Type: Neutral
Formula: C14H25N3O5
SMILES:   O1CCN(CC1)C(=O)CC(NCCN1CCOCC1)C(O)=O
InChI:   InChI=1/C14H25N3O5/c18-13(17-5-9-22-10-6-17)11-12(14(19)20)15-1-2-16-3-7-21-8-4-16/h12,15H,1-11H2,(H,19,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.37 g/mol  logS: 0.21733  SlogP: -1.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666595  Sterimol/B1: 2.22236  Sterimol/B2: 4.52428  Sterimol/B3: 4.91985
  Sterimol/B4: 6.53807  Sterimol/L: 16.6704 
 
 Surface and Volume Properties
  Accessible surface: 570.853  Positive charged surface: 484.595  Negative charged surface: 86.2581  Volume: 299.125
  Hydrophobic surface: 423.546  Hydrophilic surface: 147.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.