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PUBCHEM-ZINC06691806

 MMsINC code: MMs03839365
Type: Neutral
Formula: C18H28N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C18H28N2O5/c21-13-18(8-4-5-9-18)20-15(22)12-14-6-2-1-3-7-16(23)25-11-10-19-17(14)24/h1-2,14,21H,3-13H2,(H,19,24)(H,20,22)/b2-1+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -1.03605  SlogP: 0.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136019  Sterimol/B1: 2.2521  Sterimol/B2: 3.52128  Sterimol/B3: 6.02911
  Sterimol/B4: 6.48071  Sterimol/L: 13.978 
 
 Surface and Volume Properties
  Accessible surface: 569.857  Positive charged surface: 432.079  Negative charged surface: 137.778  Volume: 340.375
  Hydrophobic surface: 424.118  Hydrophilic surface: 145.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.