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PUBCHEM-ZINC05842621

 MMsINC code: MMs03411630
Type: Neutral
Formula: C12H22N2O2
SMILES:   OC(=O)C1CCCCC1NC1NCCCC1
InChI:   InChI=1/C12H22N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h9-11,13-14H,1-8H2,(H,15,16)/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=-15.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -0.78099  SlogP: 1.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104655  Sterimol/B1: 3.22415  Sterimol/B2: 3.3906  Sterimol/B3: 3.62587
  Sterimol/B4: 6.45383  Sterimol/L: 12.7814 
 
 Surface and Volume Properties
  Accessible surface: 441.722  Positive charged surface: 353.082  Negative charged surface: 88.6403  Volume: 230.375
  Hydrophobic surface: 344.775  Hydrophilic surface: 96.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03411631
PUBCHEM-ZINC05842621