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PUBCHEM-ZINC00028295

 MMsINC code: MMs02627165
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCCCC1CCC)C
InChI:   InChI=1/C12H23NO/c1-3-7-11-8-5-4-6-9-12(11)13-10(2)14/h11-12H,3-9H2,1-2H3,(H,13,14)/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.98904  SlogP: 2.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178362  Sterimol/B1: 3.05761  Sterimol/B2: 3.21794  Sterimol/B3: 4.12918
  Sterimol/B4: 6.89364  Sterimol/L: 11.3763 
 
 Surface and Volume Properties
  Accessible surface: 435.959  Positive charged surface: 319.791  Negative charged surface: 116.168  Volume: 223.25
  Hydrophobic surface: 376.649  Hydrophilic surface: 59.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.