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PUBCHEM-ZINC05839813

 MMsINC code: MMs03410110
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCCCC(=O)C1CCC(N)CC1
InChI:   InChI=1/C12H21NO3/c13-10-7-5-9(6-8-10)11(14)3-1-2-4-12(15)16/h9-10H,1-8,13H2,(H,15,16)/t9-,10-

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Potential Energy
Epot(MMFF94)=6.08681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -0.48887  SlogP: 1.718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410533  Sterimol/B1: 2.33524  Sterimol/B2: 3.05465  Sterimol/B3: 3.14486
  Sterimol/B4: 5.08447  Sterimol/L: 17.0714 
 
 Surface and Volume Properties
  Accessible surface: 477.619  Positive charged surface: 358.747  Negative charged surface: 118.872  Volume: 231
  Hydrophobic surface: 294.991  Hydrophilic surface: 182.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.