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PUBCHEM-ZINC05593199

 MMsINC code: MMs03317157
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CC(CC(C1)C)C)C(CC)C
InChI:   InChI=1/C12H23NO/c1-5-11(4)12(14)13-7-9(2)6-10(3)8-13/h9-11H,5-8H2,1-4H3/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=31.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.74093  SlogP: 2.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217941  Sterimol/B1: 2.91919  Sterimol/B2: 3.24414  Sterimol/B3: 4.49536
  Sterimol/B4: 5.64102  Sterimol/L: 10.8019 
 
 Surface and Volume Properties
  Accessible surface: 421.425  Positive charged surface: 313.177  Negative charged surface: 108.248  Volume: 223.5
  Hydrophobic surface: 319.851  Hydrophilic surface: 101.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.