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BACHEM-ZINC02526313

 MMsINC code: MMs00483477
Type: Neutral
Formula: C11H21NO3
SMILES:   OC(C(N)CC1CCCCC1)CC(O)=O
InChI:   InChI=1/C11H21NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h8-10,13H,1-7,12H2,(H,14,15)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -1.96016  SlogP: 1.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875313  Sterimol/B1: 2.81645  Sterimol/B2: 3.43308  Sterimol/B3: 3.9997
  Sterimol/B4: 4.38479  Sterimol/L: 14.646 
 
 Surface and Volume Properties
  Accessible surface: 436.09  Positive charged surface: 322.397  Negative charged surface: 113.693  Volume: 220.375
  Hydrophobic surface: 272.778  Hydrophilic surface: 163.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.