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PUBCHEM-ZINC05494854

 MMsINC code: MMs03286117
Type: Neutral
Formula: C12H21NO2
SMILES:   OC(=O)C1CCCCC1N1CCCCC1
InChI:   InChI=1/C12H21NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h10-11H,1-9H2,(H,14,15)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=30.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.26427  SlogP: 2.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161565  Sterimol/B1: 3.32603  Sterimol/B2: 3.71371  Sterimol/B3: 3.89425
  Sterimol/B4: 4.39237  Sterimol/L: 12.0761 
 
 Surface and Volume Properties
  Accessible surface: 412.486  Positive charged surface: 325.782  Negative charged surface: 86.7036  Volume: 216.625
  Hydrophobic surface: 344.265  Hydrophilic surface: 68.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.